1-(4-hydroxy-1,4-dimethylpiperidin-3-yl)ethan-1-one

• ChemBase编号: 310564
• 分子式: C9H17NO2
• 平均质量: 171.23678
• 单一同位素质量: 171.12592879
• SMILES: C1(C(CCN(C1)C)(O)C)C(=O)C
• Canonical SMILES: CN1CCC(C(C1)C(=O)C)(C)O
• InChI: InChI=1S/C9H17NO2/c1-7(11)8-6-10(3)5-4-9(8,2)12/h8,12H,4-6H2,1-3H3
• InChIKey: OOSYAXKYAOWSCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-1,4-dimethylpiperidin-3-yl)ethan-1-one
• IUPAC传统名: 1-(4-hydroxy-1,4-dimethylpiperidin-3-yl)ethanone
• 别名: 1-(4-hydroxy-1,4-dimethylpiperidin-3-yl)ethanone

登记号

• CAS号: 37994-62-0
• MDL号: MFCD00466504

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.011753
• LogD (pH = 7.4): -1.2413516
• Log P: -0.2742153
• 摩尔折射率: 47.8772 cm^3
• 极化性: 18.79993 Å^3
• 极化表面积: 40.54 Å^2