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

• ChemBase ID: 405813
• Molecular Formular: C27H30N2O3
• Molecular Mass: 430.5387
• Monoisotopic Mass: 430.22564283
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1ccccc1OC
• InChI: InChI=1S/C27H30N2O3/c1-31-23-15-13-20(14-16-23)24-10-4-5-11-25(24)28-27(30)22-9-7-17-29(19-22)18-21-8-3-6-12-26(21)32-2/h3-6,8,10-16,22H,7,9,17-19H2,1-2H3,(H,28,30)
• InChIKey: LBCCVJZUKKLESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9139953
• LogD (pH = 7.4): 3.6310167
• Log P: 4.9098454
• Molar Refractivity: 129.1685 cm^3
• Polarizability: 50.83624 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.54
• LOG S: -4.89
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5