N-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)cyclohexanecarboxamide

• ChemBase ID: 685815
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: N1(Cc2c(C#N)cccc2)CC(CNC(=O)C2CCCCC2)CCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C21H29N3O/c22-13-19-10-4-5-11-20(19)16-24-12-6-7-17(15-24)14-23-21(25)18-8-2-1-3-9-18/h4-5,10-11,17-18H,1-3,6-9,12,14-16H2,(H,23,25)
• InChIKey: QZZKLCIFIGENMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-({1-[(2-cyanophenyl)methyl]piperidin-3-yl}methyl)cyclohexanecarboxamide
• Synonyms: N-{[1-(2-cyanobenzyl)piperidin-3-yl]methyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.010923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3017956
• LogD (pH = 7.4): 2.9859016
• Log P: 3.4164228
• Molar Refractivity: 101.0693 cm^3
• Polarizability: 39.222645 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -4.25
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 5