1-[2-(4-chlorophenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 834297
• 分子式: C21H31ClN4O2
• 平均质量: 406.94944
• 单一同位素质量: 406.21355393
• SMILES: N1(C(=O)CCC(C(=O)NCCN2CCN(CC2)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: CN1CCN(CC1)CCNC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H31ClN4O2/c1-24-12-14-25(15-13-24)11-9-23-21(28)18-4-7-20(27)26(16-18)10-8-17-2-5-19(22)6-3-17/h2-3,5-6,18H,4,7-16H2,1H3,(H,23,28)
• InChIKey: DQRHKKOCOYIJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-[2-(4-methyl-1-piperazinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.493506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2920913
• LogD (pH = 7.4): 0.48208508
• Log P: 1.366964
• 摩尔折射率: 112.802 cm^3
• 极化性: 43.832203 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: 1.31
• LOG S: -1.59
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7