3,3,3-trifluoro-2-hydroxy-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}propanamide

• ChemBase编号: 713936
• 分子式: C14H19F3N4O2
• 平均质量: 332.3214696
• 单一同位素质量: 332.14601053
• SMILES: C(C(C(=O)NCc1c(N2CCN(CC2)C)nccc1)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)C(=O)NCc1cccnc1N1CCN(CC1)C
• InChI: InChI=1S/C14H19F3N4O2/c1-20-5-7-21(8-6-20)12-10(3-2-4-18-12)9-19-13(23)11(22)14(15,16)17/h2-4,11,22H,5-9H2,1H3,(H,19,23)
• InChIKey: IXDVLEGIFXXYPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7381134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4000617
• LogD (pH = 7.4): 0.017040279
• Log P: -0.08863361
• 摩尔折射率: 79.5081 cm^3
• 极化性: 29.17573 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: 1.82
• LOG S: -3.18
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4