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

• ChemBase编号: 828473
• 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)NCc2c(Cl)cccc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCc1ccccc1Cl
• InChI: InChI=1S/C20H26ClN3O3/c21-17-6-2-1-5-15(17)13-22-20(27)16-8-9-19(26)24(14-16)12-4-11-23-10-3-7-18(23)25/h1-2,5-6,16H,3-4,7-14H2,(H,22,27)
• InChIKey: UPJFTHMAWVJLFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74504
• LogD (pH = 7.4): 0.7450402
• Log P: 0.74504024
• 摩尔折射率: 104.0288 cm^3
• 极化性: 40.186756 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: 1.47
• LOG S: -2.33
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7