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

• ChemBase编号: 700046
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)CO)cccn1
• Canonical SMILES: OCC(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C13H20N4O2/c1-16-5-7-17(8-6-16)13-11(3-2-4-14-13)9-15-12(19)10-18/h2-4,18H,5-10H2,1H3,(H,15,19)
• InChIKey: SLYRJWWNKRUMBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.504175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5629184
• LogD (pH = 7.4): -0.8765986
• Log P: -0.56743866
• 摩尔折射率: 74.3127 cm^3
• 极化性: 27.93901 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.78
• LOG S: -1.77
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4