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

• ChemBase编号: 15732
• 分子式: C12H24Cl2N2O2
• 平均质量: 299.23716
• 单一同位素质量: 298.12148338
• SMILES: C1(N2CC(CCC2)C(=O)O)CCN(CC1)C.Cl.Cl
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C12H22N2O2.2ClH/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);2*1H
• InChIKey: OZGFMSAQFFQYFF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06800992
• PubChem SID: 160979039
• PubChem CID: 45075044

理论计算性质

• Acid pKa: 3.8245502
• 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
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false