N-(3-benzylphenyl)-3-cyanopiperidine-1-carboxamide

• ChemBase ID: 677296
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: C(=O)(N1CC(C#N)CCC1)Nc1cc(Cc2ccccc2)ccc1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)Nc1cccc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H21N3O/c21-14-18-9-5-11-23(15-18)20(24)22-19-10-4-8-17(13-19)12-16-6-2-1-3-7-16/h1-4,6-8,10,13,18H,5,9,11-12,15H2,(H,22,24)
• InChIKey: NGYLHTDPFFTUAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-benzylphenyl)-3-cyanopiperidine-1-carboxamide
• IUPAC Traditional name: N-(3-benzylphenyl)-3-cyanopiperidine-1-carboxamide
• Synonyms: N-(3-benzylphenyl)-3-cyanopiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.387747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7035239
• LogD (pH = 7.4): 3.7035234
• Log P: 3.7035239
• Molar Refractivity: 96.3355 cm^3
• Polarizability: 36.02555 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -4.16
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 3