2,2,2-trifluoro-1-(piperidin-4-yl)ethan-1-one hydrochloride

• ChemBase编号: 97874
• 分子式: C7H11ClF3NO
• 平均质量: 217.6165496
• 单一同位素质量: 217.04812632
• SMILES: N1CCC(CC1)C(=O)C(F)(F)F.Cl
• Canonical SMILES: O=C(C(F)(F)F)C1CCNCC1.Cl
• InChI: InChI=1S/C7H10F3NO.ClH/c8-7(9,10)6(12)5-1-3-11-4-2-5;/h5,11H,1-4H2;1H
• InChIKey: CAKJJXHURHQPRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-(piperidin-4-yl)ethan-1-one hydrochloride
• IUPAC传统名: 2,2,2-trifluoro-1-(piperidin-4-yl)ethanone hydrochloride
• 别名: 1-(Piperidin-4-yl)-2,2,2-trifluoroethan-1-one hydrochloride; 1-Oxo-1-(piperidin-4-yl)-2,2,2-trifluoroethane hydrochloride; 4-(Trifluoroacetyl)piperidine hydrochloride

登记号

• MDL号: MFCD22041637
• PubChem SID: 162084393
• PubChem CID: 71299628

理论计算性质

• Acid pKa: 13.07487
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8798945
• LogD (pH = 7.4): -1.2254989
• Log P: 1.3421863
• 摩尔折射率: 37.6366 cm^3
• 极化性: 13.995296 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful/Irritant