1-benzyl-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 350956
• Molecular Formular: C26H28N2O2
• Molecular Mass: 400.51272
• Monoisotopic Mass: 400.21507815
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2ccccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C26H28N2O2/c1-30-23-15-13-21(14-16-23)24-11-5-6-12-25(24)27-26(29)22-10-7-17-28(19-22)18-20-8-3-2-4-9-20/h2-6,8-9,11-16,22H,7,10,17-19H2,1H3,(H,27,29)
• InChIKey: WLQKDTPCGQCODL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-benzyl-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-benzyl-N-(4'-methoxy-2-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7678845
• LogD (pH = 7.4): 3.240931
• Log P: 5.067517
• Molar Refractivity: 122.7053 cm^3
• Polarizability: 48.35557 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.62
• LOG S: -4.9
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5