4-[3-(pyridin-3-yl)propyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 761627
• 分子式: C13H17F3N2O
• 平均质量: 274.2820896
• 单一同位素质量: 274.12929783
• SMILES: C(C1CN(CCCc2cnccc2)CCO1)(F)(F)F
• Canonical SMILES: FC(C1OCCN(C1)CCCc1cccnc1)(F)F
• InChI: InChI=1S/C13H17F3N2O/c14-13(15,16)12-10-18(7-8-19-12)6-2-4-11-3-1-5-17-9-11/h1,3,5,9,12H,2,4,6-8,10H2
• InChIKey: RPFGFETVXHVVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyridin-3-yl)propyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[3-(pyridin-3-yl)propyl]-2-(trifluoromethyl)morpholine
• 别名: 4-(3-pyridin-3-ylpropyl)-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1862044
• LogD (pH = 7.4): 2.1867206
• Log P: 2.226563
• 摩尔折射率: 65.9946 cm^3
• 极化性: 24.85175 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -0.42
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5