4-[4-(2-oxo-3-propanoyl-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-2,2-diphenylbutanenitrile

• ChemBase ID: 1258
• Molecular Formular: C31H32N4O2
• Molecular Mass: 492.61138
• Monoisotopic Mass: 492.25252628
• SMILES: O=c1n(C2CCN(CC2)CCC(c2ccccc2)(c2ccccc2)C#N)c2c(n1C(=O)CC)cccc2
• Canonical SMILES: CCC(=O)n1c(=O)n(c2c1cccc2)C1CCN(CC1)CCC(c1ccccc1)(c1ccccc1)C#N
• InChI: InChI=1S/C31H32N4O2/c1-2-29(36)35-28-16-10-9-15-27(28)34(30(35)37)26-17-20-33(21-18-26)22-19-31(23-32,24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-16,26H,2,17-22H2,1H3
• InChIKey: FLKWNFFCSSJANB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-oxo-3-propanoyl-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-2,2-diphenylbutanenitrile
• IUPAC Traditional name: bezitramide
• Synonyms: Bezitramide

Database IDs

• CAS Number: 15301-48-1
• PubChem SID: 160964718; 46505037
• PubChem CID: 61791
• ATC CODE: N02AC05
• Chemspider ID: 55675
• DrugBank ID: DB01459
• Unique Ingredient Identifier: 3KXW0Y310I
• Wikipedia Title: Bezitramide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0554066
• LogD (pH = 7.4): 3.8257244
• Log P: 4.79403
• Molar Refractivity: 155.252 cm^3
• Polarizability: 55.75721 Å^3
• Polar Surface Area: 67.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.35
• LOG S: -4.87
• Solubility (Water): 6.70e-03 g/l

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral

DETAILS

DrugBank - DB01459

• Drug Groups: illicit; experimental
• External Links: Wikipedia