3,3,3-trifluoro-1-(piperazin-1-yl)propan-1-one hydrochloride

• ChemBase编号: 265521
• 分子式: C7H12ClF3N2O
• 平均质量: 232.6311896
• 单一同位素质量: 232.05902535
• SMILES: C(=O)(CC(F)(F)F)N1CCNCC1.Cl
• Canonical SMILES: O=C(N1CCNCC1)CC(F)(F)F.Cl
• InChI: InChI=1S/C7H11F3N2O.ClH/c8-7(9,10)5-6(13)12-3-1-11-2-4-12;/h11H,1-5H2;1H
• InChIKey: VSAYMYVJEZKLEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-(piperazin-1-yl)propan-1-one hydrochloride
• IUPAC传统名: 3,3,3-trifluoro-1-(piperazin-1-yl)propan-1-one hydrochloride
• 别名: 3,3,3-trifluoro-1-(piperazin-1-yl)propan-1-one hydrochloride

登记号

• MDL号: MFCD14705777
• PubChem SID: 164321431
• PubChem CID: 47002426

理论计算性质

• Acid pKa: 10.856144
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.328795
• LogD (pH = 7.4): -0.614906
• Log P: -0.053901616
• 摩尔折射率: 40.5741 cm^3
• 极化性: 15.17008 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.034

产品相关信息

• 纯度: 95%