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

• ChemBase编号: 544763
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(C(=O)CCC(C(=O)NC2CCCCCC2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NC1CCCCCC1
• InChI: InChI=1S/C20H33N3O3/c24-18-9-5-12-22(18)13-6-14-23-15-16(10-11-19(23)25)20(26)21-17-7-3-1-2-4-8-17/h16-17H,1-15H2,(H,21,26)
• InChIKey: LTGIJRXCYSFMAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.570287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6603611
• LogD (pH = 7.4): 0.6603616
• Log P: 0.6603616
• 摩尔折射率: 100.2266 cm^3
• 极化性: 39.025826 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.11
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6