3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyridin-2-ol

• ChemBase编号: 432259
• 分子式: C11H11F3N2O3
• 平均质量: 276.2118496
• 单一同位素质量: 276.07217688
• SMILES: C(=O)(N1CC(C(F)(F)F)OCC1)c1c(nccc1)O
• Canonical SMILES: O=C(c1cccnc1O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O3/c12-11(13,14)8-6-16(4-5-19-8)10(18)7-2-1-3-15-9(7)17/h1-3,8H,4-6H2,(H,15,17)
• InChIKey: PSPNQNAOYCNXNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyridin-2-ol
• IUPAC传统名: 3-[2-(trifluoromethyl)morpholine-4-carbonyl]pyridin-2-ol
• 别名: 3-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}pyridin-2-ol

理论计算性质

JChem

• Acid pKa: 10.013848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7907891
• LogD (pH = 7.4): 1.78978
• Log P: 1.7908208
• 摩尔折射率: 59.2621 cm^3
• 极化性: 21.679308 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.8
• LOG S: -1.84
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 2