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

• ChemBase编号: 43385
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: c1(c(nc(c(c1)C(=O)OCC)N1CCN(CC1)CCO)C)C#N
• Canonical SMILES: OCCN1CCN(CC1)c1nc(C)c(cc1C(=O)OCC)C#N
• InChI: InChI=1S/C16H22N4O3/c1-3-23-16(22)14-10-13(11-17)12(2)18-15(14)20-6-4-19(5-7-20)8-9-21/h10,21H,3-9H2,1-2H3
• InChIKey: MOCNLMVNRBGPKW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08444015
• PubChem SID: 162048148
• PubChem CID: 18526108

理论计算性质

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5409095
• LogD (pH = 7.4): 0.8189719
• Log P: 0.9628436
• 摩尔折射率: 88.0726 cm^3
• 极化性: 32.93217 Å^3
• 极化表面积: 89.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 95 - 97 °C; 95-97°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%