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

• ChemBase编号: 576640
• 分子式: C14H13F3N2
• 平均质量: 266.2616296
• 单一同位素质量: 266.10308309
• SMILES: C(c1cc(ncc1)CCCc1cnccc1)(F)(F)F
• Canonical SMILES: FC(c1ccnc(c1)CCCc1cccnc1)(F)F
• InChI: InChI=1S/C14H13F3N2/c15-14(16,17)12-6-8-19-13(9-12)5-1-3-11-4-2-7-18-10-11/h2,4,6-10H,1,3,5H2
• InChIKey: XOZYMOZLDPBVCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7742293
• LogD (pH = 7.4): 3.2614892
• Log P: 3.2705967
• 摩尔折射率: 66.2333 cm^3
• 极化性: 24.526491 Å^3
• 极化表面积: 25.78 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: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.12
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 5