N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide

• ChemBase ID: 688633
• Molecular Formular: C27H30N2O3
• Molecular Mass: 430.5387
• Monoisotopic Mass: 430.22564283
• SMILES: C(=O)(NCC1CN(Cc2cc(c(cc2)OC)O)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1O)CN1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H30N2O3/c1-32-26-14-9-20(16-25(26)30)18-29-15-5-6-21(19-29)17-28-27(31)24-12-10-23(11-13-24)22-7-3-2-4-8-22/h2-4,7-14,16,21,30H,5-6,15,17-19H2,1H3,(H,28,31)
• InChIKey: CWCSLTBHBFABBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• IUPAC Traditional name: N-({1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl}methyl)-4-phenylbenzamide
• Synonyms: N-{[1-(3-hydroxy-4-methoxybenzyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.870699
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0500767
• LogD (pH = 7.4): 3.8063285
• Log P: 4.3811054
• Molar Refractivity: 128.3963 cm^3
• Polarizability: 50.55042 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.4
• LOG S: -5.39
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6