2-(pyridin-3-yloxy)-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one

• ChemBase编号: 743403
• 分子式: C12H13F3N2O3
• 平均质量: 290.2384296
• 单一同位素质量: 290.08782695
• SMILES: C(C1CN(C(=O)COc2cnccc2)CCO1)(F)(F)F
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)COc1cccnc1
• InChI: InChI=1S/C12H13F3N2O3/c13-12(14,15)10-7-17(4-5-19-10)11(18)8-20-9-2-1-3-16-6-9/h1-3,6,10H,4-5,7-8H2
• InChIKey: ADUJGLBUSYBVFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yloxy)-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yloxy)-1-[2-(trifluoromethyl)morpholin-4-yl]ethanone
• 别名: 4-[(pyridin-3-yloxy)acetyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• Acid pKa: 16.535776
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44699794
• LogD (pH = 7.4): 0.5117495
• Log P: 0.5126578
• 摩尔折射率: 62.2593 cm^3
• 极化性: 23.713034 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 1.07
• LOG S: -2.23
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4