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

• ChemBase编号: 472623
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)Cc2c(O)cccc2)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)Cc1ccccc1O
• InChI: InChI=1S/C19H24N4O2/c1-22-9-11-23(12-10-22)19-16(6-4-8-20-19)14-21-18(25)13-15-5-2-3-7-17(15)24/h2-8,24H,9-14H2,1H3,(H,21,25)
• InChIKey: DSMWVQJGDFWBJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.291991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21475984
• LogD (pH = 7.4): 1.466068
• Log P: 1.6585938
• 摩尔折射率: 99.3133 cm^3
• 极化性: 37.499344 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.66
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5