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

• ChemBase编号: 704778
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(N2CCN(CC2)C)c(CNC(=O)C(c2ccc(cc2)F)O)cccn1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)C(c1ccc(cc1)F)O
• InChI: InChI=1S/C19H23FN4O2/c1-23-9-11-24(12-10-23)18-15(3-2-8-21-18)13-22-19(26)17(25)14-4-6-16(20)7-5-14/h2-8,17,25H,9-13H2,1H3,(H,22,26)
• InChIKey: DYJLPHFGVUDRIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3338785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.48378628
• LogD (pH = 7.4): 1.2025282
• Log P: 1.5116926
• 摩尔折射率: 98.887 cm^3
• 极化性: 37.188076 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: 1.06
• LOG S: -2.72
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5