ethyl 6-(piperazin-1-yl)pyridine-3-carboxylate dihydrochloride

• ChemBase编号: 263919
• 分子式: C12H19Cl2N3O2
• 平均质量: 308.20416
• 单一同位素质量: 307.08543222
• SMILES: c1(ncc(C(=O)OCC)cc1)N1CCNCC1.Cl.Cl
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H17N3O2.2ClH/c1-2-17-12(16)10-3-4-11(14-9-10)15-7-5-13-6-8-15;;/h3-4,9,13H,2,5-8H2,1H3;2*1H
• InChIKey: GBDLWJZTRYAXKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-(piperazin-1-yl)pyridine-3-carboxylate dihydrochloride
• IUPAC传统名: ethyl 6-(piperazin-1-yl)pyridine-3-carboxylate dihydrochloride
• 别名: ethyl 6-(piperazin-1-yl)pyridine-3-carboxylate dihydrochloride

登记号

• MDL号: MFCD13196200
• PubChem SID: 164319829
• PubChem CID: 45792445

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6648782
• LogD (pH = 7.4): -0.08368747
• Log P: 1.2824314
• 摩尔折射率: 66.1725 cm^3
• 极化性: 25.00396 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.289

产品相关信息

• 纯度: 95%