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

• ChemBase编号: 376490
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2cc(c(cc2)O)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C27H30N2O4/c1-32-22-12-10-20(11-13-22)23-7-3-4-8-24(23)28-27(31)21-6-5-15-29(18-21)17-19-9-14-25(30)26(16-19)33-2/h3-4,7-14,16,21,30H,5-6,15,17-18H2,1-2H3,(H,28,31)
• InChIKey: LYAJQBPNBXFJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxy-3-methoxyphenyl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(4-hydroxy-3-methoxyphenyl)methyl]-N-[2-(4-methoxyphenyl)phenyl]piperidine-3-carboxamide
• 别名: 1-(4-hydroxy-3-methoxybenzyl)-N-(4'-methoxy-2-biphenylyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.945958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7420335
• LogD (pH = 7.4): 3.4941547
• Log P: 4.443287
• 摩尔折射率: 131.1494 cm^3
• 极化性: 51.41059 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.8
• LOG S: -4.68
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5