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

• ChemBase编号: 575202
• 分子式: C23H32ClN3O2
• 平均质量: 417.97208
• 单一同位素质量: 417.21830496
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)C2CCN(CC2)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: CN1CCC(CC1)C(=O)N1CCCC(C1)CNC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H32ClN3O2/c1-26-13-8-18(9-14-26)21(28)27-12-2-3-17(16-27)15-25-22(29)23(10-11-23)19-4-6-20(24)7-5-19/h4-7,17-18H,2-3,8-16H2,1H3,(H,25,29)
• InChIKey: SHIQTAVUUQNMAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.983905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5725651
• LogD (pH = 7.4): 1.1056256
• Log P: 2.5095308
• 摩尔折射率: 116.3304 cm^3
• 极化性: 45.255306 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -4.04
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5