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

• ChemBase编号: 687469
• 分子式: C21H28ClN3O3
• 平均质量: 405.91832
• 单一同位素质量: 405.18191945
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccc(Cl)cc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H28ClN3O3/c22-18-7-4-16(5-8-18)10-11-23-21(28)17-6-9-20(27)25(15-17)14-2-13-24-12-1-3-19(24)26/h4-5,7-8,17H,1-3,6,9-15H2,(H,23,28)
• InChIKey: OKKKNGKKLSROPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.90978
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0337012
• LogD (pH = 7.4): 1.0337014
• Log P: 1.0337014
• 摩尔折射率: 108.7838 cm^3
• 极化性: 42.01833 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.01
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8