N-cyclobutyl-1-cyclopropyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 636251
• 分子式: C13H20N2O2
• 平均质量: 236.3101
• 单一同位素质量: 236.15247789
• SMILES: N1(CC(C(=O)NC2CCC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NC1CCC1
• InChI: InChI=1S/C13H20N2O2/c16-12-7-4-9(8-15(12)11-5-6-11)13(17)14-10-2-1-3-10/h9-11H,1-8H2,(H,14,17)
• InChIKey: DASNQINMXQGJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-1-cyclopropyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-cyclobutyl-1-cyclopropyl-6-oxopiperidine-3-carboxamide
• 别名: N-cyclobutyl-1-cyclopropyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.662696
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.25971833
• LogD (pH = 7.4): 0.2597186
• Log P: 0.2597186
• 摩尔折射率: 63.5838 cm^3
• 极化性: 24.92533 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.22
• LOG S: -1.61
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3