ethyl 2-{4-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate

• ChemBase编号: 658177
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(C(=O)OCC)cccn1)N1CCN(Cc2nc(ccc2O)C)CC1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCN(CC1)Cc1nc(C)ccc1O
• InChI: InChI=1S/C19H24N4O3/c1-3-26-19(25)15-5-4-8-20-18(15)23-11-9-22(10-12-23)13-16-17(24)7-6-14(2)21-16/h4-8,24H,3,9-13H2,1-2H3
• InChIKey: OSEHUDGSXOPGPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-{4-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperazin-1-yl}pyridine-3-carboxylate
• 别名: ethyl 2-{4-[(3-hydroxy-6-methylpyridin-2-yl)methyl]piperazin-1-yl}nicotinate

理论计算性质

JChem

• Acid pKa: 8.353176
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.77746767
• LogD (pH = 7.4): 1.9449989
• Log P: 1.8999883
• 摩尔折射率: 99.9731 cm^3
• 极化性: 37.91325 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.72
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6