1-(pyridin-4-ylmethyl)piperidine-2-carboxylic acid dihydrochloride

• ChemBase编号: 271528
• 分子式: C12H18Cl2N2O2
• 平均质量: 293.18952
• 单一同位素质量: 292.07453319
• SMILES: N1(C(C(=O)O)CCCC1)Cc1ccncc1.Cl.Cl
• Canonical SMILES: OC(=O)C1CCCCN1Cc1ccncc1.Cl.Cl
• InChI: InChI=1S/C12H16N2O2.2ClH/c15-12(16)11-3-1-2-8-14(11)9-10-4-6-13-7-5-10;;/h4-7,11H,1-3,8-9H2,(H,15,16);2*1H
• InChIKey: WEDRTLCTPMCZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-4-ylmethyl)piperidine-2-carboxylic acid dihydrochloride
• IUPAC传统名: 1-(pyridin-4-ylmethyl)piperidine-2-carboxylic acid dihydrochloride
• 别名: 1-(pyridin-4-ylmethyl)piperidine-2-carboxylic acid dihydrochloride

登记号

• MDL号: MFCD17977142
• PubChem SID: 164327438
• PubChem CID: 50988439

理论计算性质

• Acid pKa: 1.3533515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4953451
• LogD (pH = 7.4): -1.4964756
• Log P: -1.4935405
• 摩尔折射率: 60.4157 cm^3
• 极化性: 23.628447 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 239 - 241°C
• 疏水性(logP): -0.707

产品相关信息

• 纯度: 95%