1-(4-chlorophenyl)-N-({1-[(2-hydroxyphenyl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 341048
• 分子式: C23H27ClN2O2
• 平均质量: 398.92568
• 单一同位素质量: 398.17610579
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2c(O)cccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C23H27ClN2O2/c24-20-9-7-19(8-10-20)23(11-12-23)22(28)25-14-17-4-3-13-26(15-17)16-18-5-1-2-6-21(18)27/h1-2,5-10,17,27H,3-4,11-16H2,(H,25,28)
• InChIKey: ONQKFNUCNPUCEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({1-[(2-hydroxyphenyl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[(2-hydroxyphenyl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(2-hydroxybenzyl)-3-piperidinyl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 8.296209
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.91329247
• LogD (pH = 7.4): 2.335736
• Log P: 3.1496692
• 摩尔折射率: 112.9264 cm^3
• 极化性: 43.915398 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.64
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6