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

• ChemBase编号: 501286
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)c2c(c(O)ccc2)C)cccn1
• Canonical SMILES: O=C(c1cccc(c1C)O)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H24N4O3/c1-14-17(6-3-7-18(14)26)20(27)22-13-16-5-4-8-21-19(16)24-11-9-23(10-12-24)15(2)25/h3-8,26H,9-13H2,1-2H3,(H,22,27)
• InChIKey: VXVFAJAPYLJXOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.282911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8609258
• LogD (pH = 7.4): 1.5121001
• Log P: 1.5407343
• 摩尔折射率: 104.5743 cm^3
• 极化性: 38.750664 Å^3
• 极化表面积: 85.77 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: 0.85
• LOG S: -2.03
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4