3-(aminomethyl)-3-hydroxy-1-methylpiperidin-2-one

• ChemBase编号: 309238
• 分子式: C7H14N2O2
• 平均质量: 158.19826
• 单一同位素质量: 158.1055277
• SMILES: C1(=O)C(O)(CN)CCCN1C
• Canonical SMILES: NCC1(O)CCCN(C1=O)C
• InChI: InChI=1S/C7H14N2O2/c1-9-4-2-3-7(11,5-8)6(9)10/h11H,2-5,8H2,1H3
• InChIKey: QTRBIRYLONPOQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(aminomethyl)-3-hydroxy-1-methylpiperidin-2-one
• IUPAC传统名: 3-(aminomethyl)-3-hydroxy-1-methylpiperidin-2-one
• 别名: 3-(aminomethyl)-3-hydroxy-1-methyl-2-piperidinone

登记号

• MDL号: MFCD18917018

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.236802
• LogD (pH = 7.4): -2.6636229
• Log P: -1.5034564
• 摩尔折射率: 41.1623 cm^3
• 极化性: 16.280312 Å^3
• 极化表面积: 66.56 Å^2