4-hydroxy-1-methylpiperidine-4-carboxylic acid

• ChemBase编号: 310535
• 分子式: C7H13NO3
• 平均质量: 159.18302
• 单一同位素质量: 159.08954328
• SMILES: C1(C(=O)O)(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C7H13NO3/c1-8-4-2-7(11,3-5-8)6(9)10/h11H,2-5H2,1H3,(H,9,10)
• InChIKey: NNNBLIQDYVJBFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-methylpiperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-methylpiperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-methyl-4-piperidinecarboxylic acid

登记号

• CAS号: 757127-21-2
• MDL号: MFCD08690201

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5182111
• LogD (pH = 7.4): -3.5290096
• Log P: -3.5161018
• 摩尔折射率: 39.8368 cm^3
• 极化性: 15.618866 Å^3
• 极化表面积: 60.77 Å^2