3-oxo-3-(piperidin-1-yl)-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile

• ChemBase编号: 255972
• 分子式: C14H14F3N3O
• 平均质量: 297.2756696
• 单一同位素质量: 297.10889674
• SMILES: C(=O)(C(C#N)c1ncc(C(F)(F)F)cc1)N1CCCCC1
• Canonical SMILES: N#CC(C(=O)N1CCCCC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O/c15-14(16,17)10-4-5-12(19-9-10)11(8-18)13(21)20-6-2-1-3-7-20/h4-5,9,11H,1-3,6-7H2
• InChIKey: YUXDMNOQCYGFAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-3-(piperidin-1-yl)-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile
• IUPAC传统名: 3-oxo-3-(piperidin-1-yl)-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile
• 别名: 3-oxo-3-piperidin-1-yl-2-[5-(trifluoromethyl)pyridin-2-yl]propanenitrile

登记号

• MDL号: MFCD10686696
• PubChem SID: 164311882
• PubChem CID: 43810605

理论计算性质

• Acid pKa: 8.5747385
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9388323
• LogD (pH = 7.4): 1.9119081
• Log P: 1.9404238
• 摩尔折射率: 69.839 cm^3
• 极化性: 25.688887 Å^3
• 极化表面积: 56.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 137 - 139°C
• 疏水性(logP): 2.544

产品相关信息

• 纯度: 95%