2-(pyridin-3-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethan-1-one

• ChemBase编号: 610505
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: N1(C(=O)Cc2cnccc2)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C19H19F3N2O2/c20-19(21,22)16-5-1-3-14(9-16)10-17-13-24(7-8-26-17)18(25)11-15-4-2-6-23-12-15/h1-6,9,12,17H,7-8,10-11,13H2
• InChIKey: MAEXYZGCIZHKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)ethanone
• 别名: 4-(3-pyridinylacetyl)-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6849465
• LogD (pH = 7.4): 2.7648337
• Log P: 2.7659807
• 摩尔折射率: 90.9103 cm^3
• 极化性: 34.142235 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4