1-[(2-hydroxy-5-methoxyphenyl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 373685
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: C(=O)(Nc1c(c2cc(OC)ccc2)cccc1)C1CCN(Cc2c(ccc(c2)OC)O)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(=O)Nc1ccccc1c1cccc(c1)OC)O
• InChI: InChI=1S/C27H30N2O4/c1-32-22-7-5-6-20(16-22)24-8-3-4-9-25(24)28-27(31)19-12-14-29(15-13-19)18-21-17-23(33-2)10-11-26(21)30/h3-11,16-17,19,30H,12-15,18H2,1-2H3,(H,28,31)
• InChIKey: CFSANIMPSXMYFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-hydroxy-5-methoxyphenyl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[(2-hydroxy-5-methoxyphenyl)methyl]-N-[2-(3-methoxyphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(2-hydroxy-5-methoxybenzyl)-N-(3'-methoxy-2-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.523814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2987794
• LogD (pH = 7.4): 2.9150596
• Log P: 3.85874
• 摩尔折射率: 131.3034 cm^3
• 极化性: 51.411182 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: 3.2
• LOG S: -4.53
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5