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

• ChemBase编号: 788503
• 分子式: C25H29ClN2O2
• 平均质量: 424.96296
• 单一同位素质量: 424.19175586
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2cc(C(=O)C)ccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H29ClN2O2/c1-18(29)21-6-2-4-19(14-21)16-28-13-3-5-20(17-28)15-27-24(30)25(11-12-25)22-7-9-23(26)10-8-22/h2,4,6-10,14,20H,3,5,11-13,15-17H2,1H3,(H,27,30)
• InChIKey: HPMOHPCWFIOPAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.794068
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8576314
• LogD (pH = 7.4): 3.5740938
• Log P: 4.078131
• 摩尔折射率: 121.3483 cm^3
• 极化性: 47.045902 Å^3
• 极化表面积: 49.41 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: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.24
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7