6-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyridin-3-ol

• ChemBase编号: 471350
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: N1(C(=O)c2ncc(cc2)O)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Oc1ccc(nc1)C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)13-3-1-2-12(8-13)9-15-11-23(6-7-26-15)17(25)16-5-4-14(24)10-22-16/h1-5,8,10,15,24H,6-7,9,11H2
• InChIKey: LELUEKWUXJZQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyridin-3-ol
• IUPAC传统名: 6-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyridin-3-ol
• 别名: 6-({2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}carbonyl)-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.8196154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8660526
• LogD (pH = 7.4): 2.7313235
• Log P: 2.8681002
• 摩尔折射率: 88.4678 cm^3
• 极化性: 32.807976 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: 2.0
• LOG S: -3.58
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4