4-phenyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]azepane

• ChemBase编号: 791979
• 分子式: C17H18F3N3
• 平均质量: 321.3401296
• 单一同位素质量: 321.14528225
• SMILES: n1c(C(F)(F)F)nccc1N1CCC(c2ccccc2)CCC1
• Canonical SMILES: FC(c1nccc(n1)N1CCCC(CC1)c1ccccc1)(F)F
• InChI: InChI=1S/C17H18F3N3/c18-17(19,20)16-21-10-8-15(22-16)23-11-4-7-14(9-12-23)13-5-2-1-3-6-13/h1-3,5-6,8,10,14H,4,7,9,11-12H2
• InChIKey: MMJONGHYEZLUMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]azepane
• IUPAC传统名: 4-phenyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]azepane
• 别名: 4-phenyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]azepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1287966
• LogD (pH = 7.4): 5.1288404
• Log P: 5.1288414
• 摩尔折射率: 84.4856 cm^3
• 极化性: 30.535488 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.44
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3