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

• ChemBase编号: 833546
• 分子式: C19H20ClFN4O2
• 平均质量: 390.8391032
• 单一同位素质量: 390.1258818
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)c2cc(c(cc2)Cl)F)cccn1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C19H20ClFN4O2/c1-13(26)24-7-9-25(10-8-24)18-15(3-2-6-22-18)12-23-19(27)14-4-5-16(20)17(21)11-14/h2-6,11H,7-10,12H2,1H3,(H,23,27)
• InChIKey: OFWOZXTUIBOXNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4-chloro-3-fluorobenzamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4-chloro-3-fluorobenzamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-4-chloro-3-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.108299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3978876
• LogD (pH = 7.4): 2.0546105
• Log P: 2.0776248
• 摩尔折射率: 102.5734 cm^3
• 极化性: 38.011837 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 0.99
• LOG S: -4.45
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4