2-(piperidine-1-carbonyl)cyclohexane-1-carboxylic acid

• ChemBase编号: 307829
• 分子式: C13H21NO3
• 平均质量: 239.31074
• 单一同位素质量: 239.15214354
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)N1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1C(=O)O)N1CCCCC1
• InChI: InChI=1S/C13H21NO3/c15-12(14-8-4-1-5-9-14)10-6-2-3-7-11(10)13(16)17/h10-11H,1-9H2,(H,16,17)
• InChIKey: HNJPLFABNAMDGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidine-1-carbonyl)cyclohexane-1-carboxylic acid
• IUPAC传统名: 2-(piperidine-1-carbonyl)cyclohexane-1-carboxylic acid
• 别名: 2-(piperidin-1-ylcarbonyl)cyclohexanecarboxylic acid

登记号

• CAS号: 333437-34-6
• MDL号: MFCD00596127

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6612329
• LogD (pH = 7.4): -1.1151135
• Log P: 1.6036767
• 摩尔折射率: 63.8434 cm^3
• 极化性: 24.96776 Å^3
• 极化表面积: 57.61 Å^2