Diphenoxylate

CAS Number: 915-30-0

Molecular Mass: 452.6 g/mol

Formula: C₃₀H₃₂N₂O₂

Smiles: CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1

Synonymes:

Diphenoxylate, DIPHENOXYLATE, Difenoxilato, 915-30-0, Diphenoxylatum, Difenossilato, ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate, R-1132, 1-(3-Cyano-3,3-diphenylpropyl)-4-phenyl-isonipecotic acid ethyl ester, Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotate, 2,2-Diphenyl-4-(4-carbethoxy-4-phenylpiperidino)butyronitrile, Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-4-piperidinecarboxylate, Isonipecotic acid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester, 4-Piperidinecarboxylic acid, 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-, ethyl ester, IDS-ND-016, 1-(3-Cyano-3,3-diphenylpropyl)-4-phenyl-4-piperidinecarboxylic acid ethyl ester, CHEBI:4639, 73312P173G, DTXSID8022951, 4-ethoxycarbonyl-alpha,alpha,4-triphenyl-1-piperidinebutyronitrile, RefChem:588812, DTXCID902951, A07DA01, 213-020-1, Difenossilato [DCIT], Difenoxilato [INN-Spanish], Diphenoxylatum [INN-Latin], DEA No. 9170, Diphenoxylate (INN), Difenoxilato [Spanish], Diphenoxalate, Diphenoxylatum [Latin], DIPHENOXYLATE [INN], Diphenoxylate [INN:BAN], HSDB 3067, NCGC00167963-01, NCGC00167963-02, NIH 7562, EINECS 213-020-1, BRN 0503374, co-phenotrope, UNII-73312P173G, DIPHENOXYLATE [MI], DIPHENOXYLATE [HSDB], SCHEMBL42940, DIPHENOXYLATE [VANDF], 5-22-02-00487 (Beilstein Handbook Reference), DIPHENOXYLATE [WHO-DD], GTPL7164, CHEMBL1201294, BDBM50401672, AKOS005065925, DB01081, DB-057259, NS00002103, C07872, D07861, AB00698456-07, L001046, Q416431, Ethyl-1-(3-cyano-3,3-diphenylpropyl)-4-phenylisonipecotate, Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenyl-4-piperidinecarboxylate #, 1-(3-CYANO-3,3-DIPHENYLPROPYL)-4-PHENYLPIPERIDINE-4-CARBOXYLIC ACID ETHYL ESTER, Diphenoxylate, Diphenoxylate hydrochloride, Ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate

Bioactivity: -

Solubility in Different Solvents

Solvent	Temperature [K]	Crystal form	Solubility [mg/mL]	Reference
Acetone	293.15	-	26.32	[316]
Acetone	298.15	-	29.43	[316]
Acetone	303.15	-	34.12	[316]
Acetone	308.15	-	36.87	[316]
Acetone	313.15	-	39.95	[316]
Acetone	318.15	-	46.4	[316]
Acetonitrile	278.15	-	18.34	[315]
Acetonitrile	283.15	-	22.45	[315]
Acetonitrile	288.15	-	28.71	[315]
Acetonitrile	293.15	-	33.45	[315]
Acetonitrile	293.15	-	37.01	[316]
Acetonitrile	298.15	-	42.34	[315]
Acetonitrile	298.15	-	43.0	[316]
Acetonitrile	303.15	-	50.5	[315]
Acetonitrile	303.15	-	51.45	[316]
Acetonitrile	308.15	-	62.8	[315]
Acetonitrile	308.15	-	61.85	[316]
Acetonitrile	313.15	-	79.65	[315]
Acetonitrile	313.15	-	77.78	[316]
Acetonitrile	318.15	-	106.3	[315]
Acetonitrile	318.15	-	104.2	[316]
Ethanol	278.15	-	6.964	[315]
Ethanol	283.15	-	8.543	[315]
Ethanol	288.15	-	9.918	[315]
Ethanol	293.15	-	11.99	[315]
Ethanol	293.15	-	13.13	[316]
Ethanol	298.15	-	14.9	[315]
Ethanol	298.15	-	15.35	[316]
Ethanol	303.15	-	17.42	[315]
Ethanol	303.15	-	17.69	[316]
Ethanol	308.15	-	21.17	[315]
Ethanol	308.15	-	20.65	[316]
Ethanol	313.15	-	25.87	[315]
Ethanol	313.15	-	24.73	[316]
Ethanol	318.15	-	32.71	[315]
Ethanol	318.15	-	32.72	[316]
Isopropanol	278.15	-	0.6365	[315]
Isopropanol	283.15	-	0.9256	[315]
Isopropanol	288.15	-	1.238	[315]
Isopropanol	293.15	-	1.624	[315]
Isopropanol	293.15	-	1.53	[316]
Isopropanol	298.15	-	2.479	[315]
Isopropanol	298.15	-	2.601	[316]
Isopropanol	303.15	-	3.519	[315]
Isopropanol	303.15	-	3.67	[316]
Isopropanol	308.15	-	4.883	[315]
Isopropanol	308.15	-	5.004	[316]
Isopropanol	313.15	-	6.608	[315]
Isopropanol	313.15	-	6.247	[316]
Isopropanol	318.15	-	8.999	[315]
Isopropanol	318.15	-	9.002	[316]
Methanol	278.15	-	38.94	[315]
Methanol	283.15	-	47.53	[315]
Methanol	288.15	-	56.64	[315]
Methanol	293.15	-	70.8	[315]
Methanol	293.15	-	67.26	[316]
Methanol	298.15	-	84.98	[315]
Methanol	298.15	-	88.55	[316]
Methanol	303.15	-	106.1	[315]
Methanol	303.15	-	116.8	[316]
Methanol	308.15	-	131.3	[315]
Methanol	308.15	-	136.5	[316]
Methanol	313.15	-	162.3	[315]
Methanol	313.15	-	158.8	[316]
Methanol	318.15	-	205.0	[315]
Methanol	318.15	-	203.7	[316]
Water	278.15	-	0.1027	[315]
Water	283.15	-	0.1331	[315]
Water	288.15	-	0.1716	[315]
Water	293.15	-	0.2302	[315]
Water	293.15	-	0.216	[316]
Water	298.15	-	0.2861	[315]
Water	298.15	-	0.2981	[316]
Water	303.15	-	0.37	[315]
Water	303.15	-	0.3627	[316]
Water	308.15	-	0.4773	[315]
Water	308.15	-	0.4895	[316]
Water	313.15	-	0.6339	[315]
Water	313.15	-	0.673	[316]
Water	318.15	-	0.816	[315]
Water	318.15	-	0.816	[316]

Molecule 3D descriptors

Descriptor	Value
PMI1	2399.2647
PMI2	8509.0265
PMI3	9251.9079
NPR1	0.2593
NPR2	0.9197
RadiusOfGyration	4.7193
InertialShapeFactor	0.0004
Eccentricity	0.9658
Asphericity	0.4175
SpherocityIndex	0.3054
PBF	1.2783