4-[6-(piperidin-1-yl)pyrimidin-4-yl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 720906
• 分子式: C14H19F3N4O
• 平均质量: 316.3220696
• 单一同位素质量: 316.15109591
• SMILES: c1(N2CC(C(F)(F)F)OCC2)cc(N2CCCCC2)ncn1
• Canonical SMILES: FC(C1OCCN(C1)c1ncnc(c1)N1CCCCC1)(F)F
• InChI: InChI=1S/C14H19F3N4O/c15-14(16,17)11-9-21(6-7-22-11)13-8-12(18-10-19-13)20-4-2-1-3-5-20/h8,10-11H,1-7,9H2
• InChIKey: XWKKWQYXJDVGTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(piperidin-1-yl)pyrimidin-4-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[6-(piperidin-1-yl)pyrimidin-4-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-(6-piperidin-1-ylpyrimidin-4-yl)-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8144199
• LogD (pH = 7.4): 2.9923422
• Log P: 3.1014671
• 摩尔折射率: 78.5433 cm^3
• 极化性: 27.850971 Å^3
• 极化表面积: 41.49 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: 2.16
• LOG S: -3.35
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3