4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 718978
• 分子式: C18H18F3N3O
• 平均质量: 349.3502296
• 单一同位素质量: 349.14019687
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: FC(C1OCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)(F)F
• InChI: InChI=1S/C18H18F3N3O/c19-18(20,21)15-11-24(9-10-25-15)17-13-7-4-8-14(13)22-16(23-17)12-5-2-1-3-6-12/h1-3,5-6,15H,4,7-11H2
• InChIKey: BYIVRVMXTBBFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-2-(trifluoromethyl)morpholine
• 别名: 2-phenyl-4-[2-(trifluoromethyl)morpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.45244
• LogD (pH = 7.4): 4.813941
• Log P: 4.8212414
• 摩尔折射率: 99.5277 cm^3
• 极化性: 32.966705 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: 3.46
• LOG S: -4.7
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3