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

• ChemBase ID: 670934
• Molecular Formular: C26H28N2O3
• Molecular Mass: 416.51212
• Monoisotopic Mass: 416.20999277
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2c(O)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C26H28N2O3/c1-31-22-14-12-19(13-15-22)23-9-3-4-10-24(23)27-26(30)21-8-6-16-28(18-21)17-20-7-2-5-11-25(20)29/h2-5,7,9-15,21,29H,6,8,16-18H2,1H3,(H,27,30)
• InChIKey: QFWYOOAZRFCTQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.310765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4117298
• LogD (pH = 7.4): 2.7402086
• Log P: 3.5797114
• Molar Refractivity: 124.6862 cm^3
• Polarizability: 48.915855 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.9
• LOG S: -4.67
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5