2-hydroxy-5-methoxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 630434
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)NCc2c(N3CCN(CC3)C)nccc2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cccnc1N1CCN(CC1)C)O
• InChI: InChI=1S/C19H24N4O3/c1-22-8-10-23(11-9-22)18-14(4-3-7-20-18)13-21-19(25)16-12-15(26-2)5-6-17(16)24/h3-7,12,24H,8-11,13H2,1-2H3,(H,21,25)
• InChIKey: GMGJTEVRKFIEIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-methoxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 2-hydroxy-5-methoxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide
• 别名: 2-hydroxy-5-methoxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 8.647166
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.29804274
• LogD (pH = 7.4): 1.9595343
• Log P: 2.10093
• 摩尔折射率: 101.7251 cm^3
• 极化性: 37.971275 Å^3
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.5
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 5