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

• ChemBase编号: 405813
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)C1CN(Cc2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1ccccc1OC
• InChI: InChI=1S/C27H30N2O3/c1-31-23-15-13-20(14-16-23)24-10-4-5-11-25(24)28-27(30)22-9-7-17-29(19-22)18-21-8-3-6-12-26(21)32-2/h3-6,8,10-16,22H,7,9,17-19H2,1-2H3,(H,28,30)
• InChIKey: LBCCVJZUKKLESZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9139953
• LogD (pH = 7.4): 3.6310167
• Log P: 4.9098454
• 摩尔折射率: 129.1685 cm^3
• 极化性: 50.83624 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -4.89
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5