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

• ChemBase ID: 431580
• Molecular Formular: C27H30N2O3
• Molecular Mass: 430.5387
• Monoisotopic Mass: 430.22564283
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H30N2O3/c1-31-23-14-12-21(13-15-23)25-10-3-4-11-26(25)28-27(30)22-8-6-16-29(19-22)18-20-7-5-9-24(17-20)32-2/h3-5,7,9-15,17,22H,6,8,16,18-19H2,1-2H3,(H,28,30)
• InChIKey: SIXFFCZHJUWMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8251945
• LogD (pH = 7.4): 3.5019948
• Log P: 4.9098454
• Molar Refractivity: 129.1685 cm^3
• Polarizability: 50.83602 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: -4.76
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5