ethyl 2-[4-(2-chloroacetyl)piperazin-1-yl]-5-cyano-6-methylpyridine-3-carboxylate

• ChemBase编号: 78625
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: n1c(c(cc(c1N1CCN(CC1)C(=O)CCl)C(=O)OCC)C#N)C
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1N1CCN(CC1)C(=O)CCl)C
• InChI: InChI=1S/C16H19ClN4O3/c1-3-24-16(23)13-8-12(10-18)11(2)19-15(13)21-6-4-20(5-7-21)14(22)9-17/h8H,3-7,9H2,1-2H3
• InChIKey: SQKQDEYYFHZPFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(2-chloroacetyl)piperazin-1-yl]-5-cyano-6-methylpyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[4-(2-chloroacetyl)piperazin-1-yl]-5-cyano-6-methylpyridine-3-carboxylate
• 别名: ethyl 2-[4-(2-chloroacetyl)piperazino]-5-cyano-6-methylnicotinate

登记号

• MDL号: MFCD01313714
• PubChem SID: 162043388
• PubChem CID: 2774061

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.417077
• LogD (pH = 7.4): 1.4171824
• Log P: 1.4171838
• 摩尔折射率: 90.8047 cm^3
• 极化性: 33.895466 Å^3
• 极化表面积: 86.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true