3-(1-methylpiperidin-3-yl)propanoic acid

• ChemBase编号: 307561
• 分子式: C9H17NO2
• 平均质量: 171.23678
• 单一同位素质量: 171.12592879
• SMILES: N1(CC(CCC(=O)O)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)O
• InChI: InChI=1S/C9H17NO2/c1-10-6-2-3-8(7-10)4-5-9(11)12/h8H,2-7H2,1H3,(H,11,12)
• InChIKey: FVKWNSIHIYFCMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)propanoic acid
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)propanoic acid
• 别名: 3-(1-methylpiperidin-3-yl)propanoic acid

登记号

• MDL号: MFCD09055355

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7892696
• LogD (pH = 7.4): -1.756327
• Log P: -1.7549474
• 摩尔折射率: 47.4691 cm^3
• 极化性: 18.621471 Å^3
• 极化表面积: 40.54 Å^2