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

• ChemBase编号: 478488
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: N1(C(=O)CCc2nccnc2)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc(c1)C(F)(F)F)CCc1cnccn1
• InChI: InChI=1S/C19H20F3N3O2/c20-19(21,22)15-3-1-2-14(10-15)11-17-13-25(8-9-27-17)18(26)5-4-16-12-23-6-7-24-16/h1-3,6-7,10,12,17H,4-5,8-9,11,13H2
• InChIKey: VJPUCWXOBJQBEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrazin-2-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(pyrazin-2-yl)-1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)propan-1-one
• 别名: 4-[3-(2-pyrazinyl)propanoyl]-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8667883
• LogD (pH = 7.4): 1.8667928
• Log P: 1.8667928
• 摩尔折射率: 92.9306 cm^3
• 极化性: 35.132526 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -4.06
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5