3-ethyl-4-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-methylpiperazin-2-one

• ChemBase编号: 508885
• 分子式: C14H16F3N3O3
• 平均质量: 331.2903496
• 单一同位素质量: 331.11437605
• SMILES: N1(C(=O)c2c(nc(C(F)(F)F)cc2)O)C(C(=O)NCC1)(CC)C
• Canonical SMILES: CCC1(C)C(=O)NCCN1C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C14H16F3N3O3/c1-3-13(2)12(23)18-6-7-20(13)11(22)8-4-5-9(14(15,16)17)19-10(8)21/h4-5H,3,6-7H2,1-2H3,(H,18,23)(H,19,21)
• InChIKey: HHZVGZOLAZZQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-methylpiperazin-2-one
• IUPAC传统名: 3-ethyl-4-[2-hydroxy-6-(trifluoromethyl)pyridine-3-carbonyl]-3-methylpiperazin-2-one
• 别名: 3-ethyl-4-{[2-hydroxy-6-(trifluoromethyl)pyridin-3-yl]carbonyl}-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.628513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5053694
• LogD (pH = 7.4): 2.502882
• Log P: 2.5054011
• 摩尔折射率: 75.2347 cm^3
• 极化性: 27.626884 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.23
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2