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

• ChemBase编号: 585187
• 分子式: C23H27ClN4O2
• 平均质量: 426.93908
• 单一同位素质量: 426.1822538
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)CCc2nccnc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)CCc1nccnc1
• InChI: InChI=1S/C23H27ClN4O2/c24-19-5-3-18(4-6-19)23(9-10-23)22(30)27-14-17-2-1-13-28(16-17)21(29)8-7-20-15-25-11-12-26-20/h3-6,11-12,15,17H,1-2,7-10,13-14,16H2,(H,27,30)
• InChIKey: NOONRUBENOBCPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.615191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7403797
• LogD (pH = 7.4): 1.7403843
• Log P: 1.7403845
• 摩尔折射率: 115.1894 cm^3
• 极化性: 44.903137 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -5.07
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7