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

• ChemBase编号: 399124
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: C(=O)(Nc1ccc(c2cc(ccc2)C)cc1)C1CCN(Cc2c(ccc(c2)OC)O)CC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)c1cccc(c1)C)O
• InChI: InChI=1S/C27H30N2O3/c1-19-4-3-5-22(16-19)20-6-8-24(9-7-20)28-27(31)21-12-14-29(15-13-21)18-23-17-25(32-2)10-11-26(23)30/h3-11,16-17,21,30H,12-15,18H2,1-2H3,(H,28,31)
• InChIKey: MXAHBAZYFAZNHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.527501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9649312
• LogD (pH = 7.4): 3.577531
• Log P: 4.5248055
• 摩尔折射率: 129.8814 cm^3
• 极化性: 50.679207 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.78
• LOG S: -5.57
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5