2,2,2-trifluoroethyl N-[2-(4-methylpiperazin-1-yl)phenyl]carbamate hydrochloride

• ChemBase编号: 283137
• 分子式: C14H19ClF3N3O2
• 平均质量: 353.7677696
• 单一同位素质量: 353.1117892
• SMILES: N1(c2c(NC(=O)OCC(F)(F)F)cccc2)CCN(CC1)C.Cl
• Canonical SMILES: CN1CCN(CC1)c1ccccc1NC(=O)OCC(F)(F)F.Cl
• InChI: InChI=1S/C14H18F3N3O2.ClH/c1-19-6-8-20(9-7-19)12-5-3-2-4-11(12)18-13(21)22-10-14(15,16)17;/h2-5H,6-10H2,1H3,(H,18,21);1H
• InChIKey: UJYLGRPQTVWIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-[2-(4-methylpiperazin-1-yl)phenyl]carbamate hydrochloride
• IUPAC传统名: 2,2,2-trifluoroethyl N-[2-(4-methylpiperazin-1-yl)phenyl]carbamate hydrochloride
• 别名: 2,2,2-trifluoroethyl N-[2-(4-methylpiperazin-1-yl)phenyl]carbamate hydrochloride

登记号

• MDL号: MFCD20441748
• PubChem SID: 180668668
• PubChem CID: 54595631

理论计算性质

• Acid pKa: 12.927386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6122513
• LogD (pH = 7.4): 2.300925
• Log P: 2.740507
• 摩尔折射率: 78.4734 cm^3
• 极化性: 28.236353 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.421

产品相关信息

• 纯度: 95%