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

• ChemBase编号: 415220
• 分子式: C24H29ClN2O
• 平均质量: 396.95286
• 单一同位素质量: 396.19684124
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2c(C)cccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C24H29ClN2O/c1-18-5-2-3-7-20(18)17-27-14-4-6-19(16-27)15-26-23(28)24(12-13-24)21-8-10-22(25)11-9-21/h2-3,5,7-11,19H,4,6,12-17H2,1H3,(H,26,28)
• InChIKey: BSTBOOUJJGOXAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.184472
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.735191
• LogD (pH = 7.4): 3.2096996
• Log P: 5.033905
• 摩尔折射率: 115.9867 cm^3
• 极化性: 45.085163 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.66
• LOG S: -5.4
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6