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

• ChemBase编号: 532775
• 分子式: C20H26ClN3O3
• 平均质量: 391.89174
• 单一同位素质量: 391.16626939
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCN1C(=O)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCCCN1CCCC1=O
• InChI: InChI=1S/C20H26ClN3O3/c21-17-7-4-15(5-8-17)13-24-14-16(6-9-19(24)26)20(27)22-10-2-12-23-11-1-3-18(23)25/h4-5,7-8,16H,1-3,6,9-14H2,(H,22,27)
• InChIKey: DIOAEYFZZMGHLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.015395
• 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: 40.18225 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: 1.5
• LOG S: -2.71
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7