2,2,2-trifluoro-1-[6-(piperazin-1-yl)pyridin-3-yl]ethan-1-one

• ChemBase编号: 284754
• 分子式: C11H12F3N3O
• 平均质量: 259.2276896
• 单一同位素质量: 259.09324668
• SMILES: C(C(=O)c1cnc(N2CCNCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C11H12F3N3O/c12-11(13,14)10(18)8-1-2-9(16-7-8)17-5-3-15-4-6-17/h1-2,7,15H,3-6H2
• InChIKey: YKVBKHAAYHVAIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-[6-(piperazin-1-yl)pyridin-3-yl]ethan-1-one
• IUPAC传统名: 2,2,2-trifluoro-1-[6-(piperazin-1-yl)pyridin-3-yl]ethanone
• 别名: 2,2,2-trifluoro-1-[6-(piperazin-1-yl)pyridin-3-yl]ethan-1-one

登记号

• MDL号: MFCD18254303
• PubChem SID: 180670285
• PubChem CID: 54596096

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2804295
• LogD (pH = 7.4): 0.34502584
• Log P: 1.6121225
• 摩尔折射率: 60.8116 cm^3
• 极化性: 21.863943 Å^3
• 极化表面积: 45.23 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

• 疏水性(logP): 1.032

产品相关信息

• 纯度: 95%