4-(1-{4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl}ethyl)morpholine

• ChemBase编号: 507907
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: n1c(nc(c(c1c1ccc(C(N2CCOCC2)C)cc1)C)C)C(F)(F)F
• Canonical SMILES: CC(c1ccc(cc1)c1nc(nc(c1C)C)C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C19H22F3N3O/c1-12-13(2)23-18(19(20,21)22)24-17(12)16-6-4-15(5-7-16)14(3)25-8-10-26-11-9-25/h4-7,14H,8-11H2,1-3H3
• InChIKey: YEFHDYROGCDVQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl}ethyl)morpholine
• IUPAC传统名: 4-(1-{4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl}ethyl)morpholine
• 别名: 4-(1-{4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]phenyl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4737723
• LogD (pH = 7.4): 4.090515
• Log P: 4.413918
• 摩尔折射率: 94.7898 cm^3
• 极化性: 36.505795 Å^3
• 极化表面积: 38.25 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: 3.44
• LOG S: -3.79
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3