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

• ChemBase编号: 364467
• 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(Cc2c(ccc(c2)OC)O)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C27H30N2O4/c1-32-22-11-9-19(10-12-22)24-7-3-4-8-25(24)28-27(31)20-6-5-15-29(17-20)18-21-16-23(33-2)13-14-26(21)30/h3-4,7-14,16,20,30H,5-6,15,17-18H2,1-2H3,(H,28,31)
• InChIKey: QTHDLGHZWHGHEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.620324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3197597
• LogD (pH = 7.4): 2.7949653
• Log P: 3.8322713
• 摩尔折射率: 131.1494 cm^3
• 极化性: 51.408344 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: 4.0
• LOG S: -4.51
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5