3-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyridin-2-ol

• ChemBase编号: 675532
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: C(=O)(N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1)c1c(nccc1)O
• Canonical SMILES: O=C(c1cccnc1O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)13-4-1-3-12(9-13)10-14-11-23(7-8-26-14)17(25)15-5-2-6-22-16(15)24/h1-6,9,14H,7-8,10-11H2,(H,22,24)
• InChIKey: IPVPOSNQRRCASH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyridin-2-ol
• IUPAC传统名: 3-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyridin-2-ol
• 别名: 3-({2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}carbonyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.014106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7266757
• LogD (pH = 7.4): 3.7256672
• Log P: 3.7267075
• 摩尔折射率: 89.1533 cm^3
• 极化性: 32.807987 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.55
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4