1-(1-methylpiperidin-4-yl)piperidine-3-carboxylic acid

• ChemBase编号: 308165
• 分子式: C12H22N2O2
• 平均质量: 226.31528
• 单一同位素质量: 226.16812795
• SMILES: N1(CC(C(=O)O)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C12H22N2O2/c1-13-7-4-11(5-8-13)14-6-2-3-10(9-14)12(15)16/h10-11H,2-9H2,1H3,(H,15,16)
• InChIKey: WCJHOGYHNWZGNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)piperidine-3-carboxylic acid
• 别名: 1'-methyl-1,4'-bipiperidine-3-carboxylic acid

登记号

• CAS号: 856438-17-0
• MDL号: MFCD03645551

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9201088
• LogD (pH = 7.4): -2.4692843
• Log P: -2.299627
• 摩尔折射率: 63.6671 cm^3
• 极化性: 24.941086 Å^3
• 极化表面积: 43.78 Å^2