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

• ChemBase编号: 353595
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)C(c2ccc(cc2)F)O)cccn1
• Canonical SMILES: OC(c1ccc(cc1)F)C(=O)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H23FN4O3/c1-14(26)24-9-11-25(12-10-24)19-16(3-2-8-22-19)13-23-20(28)18(27)15-4-6-17(21)7-5-15/h2-8,18,27H,9-13H2,1H3,(H,23,28)
• InChIKey: CMLYXEFFBRYHKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.319454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.05880776
• LogD (pH = 7.4): 0.7155644
• Log P: 0.738587
• 摩尔折射率: 103.1582 cm^3
• 极化性: 38.755104 Å^3
• 极化表面积: 85.77 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: 0.19
• LOG S: -3.49
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 5