1-methyl-2-[3-(pyridin-3-yl)propyl]piperidine-2-carboxylic acid dihydrochloride

• ChemBase编号: 62947
• 分子式: C15H24Cl2N2O2
• 平均质量: 335.26926
• 单一同位素质量: 334.12148338
• SMILES: C1(N(C)CCCC1)(C(=O)O)CCCc1cnccc1.Cl.Cl
• Canonical SMILES: CN1CCCCC1(CCCc1cccnc1)C(=O)O.Cl.Cl
• InChI: InChI=1S/C15H22N2O2.2ClH/c1-17-11-3-2-8-15(17,14(18)19)9-4-6-13-7-5-10-16-12-13;;/h5,7,10,12H,2-4,6,8-9,11H2,1H3,(H,18,19);2*1H
• InChIKey: GMNLSAGVWRWJNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[3-(pyridin-3-yl)propyl]piperidine-2-carboxylic acid dihydrochloride
• IUPAC传统名: 1-methyl-2-[3-(pyridin-3-yl)propyl]piperidine-2-carboxylic acid dihydrochloride
• 别名: 1-Methyl-2-(3-pyridin-3-yl-propyl)-piperidine-2-carboxylic acid dihydrochloride

登记号

• MDL号: MFCD21606196
• PubChem SID: 162028686
• PubChem CID: 71298918

理论计算性质

• Acid pKa: 1.6060718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42771277
• LogD (pH = 7.4): -0.24298668
• Log P: -0.24174841
• 摩尔折射率: 74.3374 cm^3
• 极化性: 29.075186 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 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