4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)morpholine

• ChemBase编号: 679587
• 分子式: C17H17F4N3O
• 平均质量: 355.3299928
• 单一同位素质量: 355.13077506
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C17H17F4N3O/c1-10-11(2)22-16(17(19,20)21)23-15(10)24-7-8-25-14(9-24)12-3-5-13(18)6-4-12/h3-6,14H,7-9H2,1-2H3
• InChIKey: SUUCZKALQAQULR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)morpholine
• IUPAC传统名: 4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)morpholine
• 别名: 4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-(4-fluorophenyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.7895207
• LogD (pH = 7.4): 4.7896743
• Log P: 4.789676
• 摩尔折射率: 86.3054 cm^3
• 极化性: 31.017208 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.19
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3