1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 659024
• 分子式: C20H26ClN3O3
• 平均质量: 391.89174
• 单一同位素质量: 391.16626939
• SMILES: N1(C(=O)CCC(C(=O)NCCN2C(=O)CCC2)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCCN1CCCC1=O
• InChI: InChI=1S/C20H26ClN3O3/c21-17-6-3-15(4-7-17)9-12-24-14-16(5-8-19(24)26)20(27)22-10-13-23-11-1-2-18(23)25/h3-4,6-7,16H,1-2,5,8-14H2,(H,22,27)
• InChIKey: SVJSHEKFSMHDLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-6-oxo-N-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.278987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97374153
• LogD (pH = 7.4): 0.97374165
• Log P: 0.97374165
• 摩尔折射率: 103.9184 cm^3
• 极化性: 40.18421 Å^3
• 极化表面积: 69.72 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: 2.04
• LOG S: -2.65
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7