2-hydroxy-2-(4-methoxyphenyl)-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 426416
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)C(c2ccc(cc2)OC)O)cccn1
• Canonical SMILES: COc1ccc(cc1)C(C(=O)NCc1cccnc1N1CCN(CC1)C)O
• InChI: InChI=1S/C20H26N4O3/c1-23-10-12-24(13-11-23)19-16(4-3-9-21-19)14-22-20(26)18(25)15-5-7-17(27-2)8-6-15/h3-9,18,25H,10-14H2,1-2H3,(H,22,26)
• InChIKey: IDRMXJQXMHOOJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.437366
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.78415954
• LogD (pH = 7.4): 0.9021562
• Log P: 1.2113194
• 摩尔折射率: 105.1338 cm^3
• 极化性: 40.032764 Å^3
• 极化表面积: 77.93 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: 5
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.69
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 6