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

• ChemBase ID: 859770
• Molecular Formular: C27H30N2O3
• Molecular Mass: 430.5387
• Monoisotopic Mass: 430.22564283
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(Cc2cc(c(cc2)O)OC)CC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C27H30N2O3/c1-19-4-3-5-23(16-19)21-7-9-24(10-8-21)28-27(31)22-12-14-29(15-13-22)18-20-6-11-25(30)26(17-20)32-2/h3-11,16-17,22,30H,12-15,18H2,1-2H3,(H,28,31)
• InChIKey: CGKWDGSFHCQUFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937572
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5034626
• LogD (pH = 7.4): 4.276095
• Log P: 5.011987
• Molar Refractivity: 129.8814 cm^3
• Polarizability: 50.681477 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.58
• LOG S: -5.71
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5