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

• ChemBase编号: 655457
• 分子式: C24H35ClN4O2
• 平均质量: 447.0133
• 单一同位素质量: 446.24485406
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)CCN2CCN(CC2)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: CN1CCN(CC1)CCC(=O)N1CCCC(C1)CNC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H35ClN4O2/c1-27-13-15-28(16-14-27)12-8-22(30)29-11-2-3-19(18-29)17-26-23(31)24(9-10-24)20-4-6-21(25)7-5-20/h4-7,19H,2-3,8-18H2,1H3,(H,26,31)
• InChIKey: LTPGEBWPAZYKDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.945241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9465705
• LogD (pH = 7.4): 0.7891675
• Log P: 1.9985356
• 摩尔折射率: 124.7826 cm^3
• 极化性: 48.623047 Å^3
• 极化表面积: 55.89 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: 0.94
• LOG S: -2.82
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7