1-ethyl-3-methylpiperidine-3-carboxylic acid

• ChemBase编号: 307524
• 分子式: C9H17NO2
• 平均质量: 171.23678
• 单一同位素质量: 171.12592879
• SMILES: C1(C(=O)O)(CN(CCC1)CC)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)O
• InChI: InChI=1S/C9H17NO2/c1-3-10-6-4-5-9(2,7-10)8(11)12/h3-7H2,1-2H3,(H,11,12)
• InChIKey: XRUYERPASDPHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-ethyl-3-methylpiperidine-3-carboxylic acid
• 别名: 1-ethyl-3-methylpiperidine-3-carboxylic acid

登记号

• CAS号: 915919-87-8
• MDL号: MFCD08060044

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4071413
• LogD (pH = 7.4): -1.3990163
• Log P: -1.3988317
• 摩尔折射率: 47.4656 cm^3
• 极化性: 18.621471 Å^3
• 极化表面积: 40.54 Å^2