1-{[2-(benzyloxy)phenyl]methyl}piperidine-3-carbonitrile

• ChemBase ID: 832879
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: N1(Cc2c(OCc3ccccc3)cccc2)CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C20H22N2O/c21-13-18-9-6-12-22(14-18)15-19-10-4-5-11-20(19)23-16-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12,14-16H2
• InChIKey: WDVWKAIIMVMVNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(benzyloxy)phenyl]methyl}piperidine-3-carbonitrile
• IUPAC Traditional name: 1-{[2-(benzyloxy)phenyl]methyl}piperidine-3-carbonitrile
• Synonyms: 1-[2-(benzyloxy)benzyl]piperidine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9301689
• LogD (pH = 7.4): 3.7372892
• Log P: 3.7684114
• Molar Refractivity: 92.8837 cm^3
• Polarizability: 35.993168 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -3.47
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 5