N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(piperazin-1-yl)acetamide dihydrochloride

• ChemBase编号: 233207
• 分子式: C13H17Cl3F3N3O
• 平均质量: 394.6477896
• 单一同位素质量: 393.03892988
• SMILES: c1(C(F)(F)F)c(ccc(c1)NC(=O)CN1CCNCC1)Cl.Cl.Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)C(F)(F)F)Cl)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H15ClF3N3O.2ClH/c14-11-2-1-9(7-10(11)13(15,16)17)19-12(21)8-20-5-3-18-4-6-20;;/h1-2,7,18H,3-6,8H2,(H,19,21);2*1H
• InChIKey: AOTDTBCTKXLUIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(piperazin-1-yl)acetamide dihydrochloride
• IUPAC传统名: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(piperazin-1-yl)acetamide dihydrochloride
• 别名: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-piperazin-1-ylacetamide dihydrochloride

登记号

• MDL号: MFCD08448136
• PubChem SID: 164289117
• PubChem CID: 20847927

理论计算性质

• Acid pKa: 13.273435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9712934
• LogD (pH = 7.4): 0.52953845
• Log P: 2.0484195
• 摩尔折射率: 75.8839 cm^3
• 极化性: 27.976501 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.824

产品相关信息

• 纯度: 95%
• 成盐信息: 2HCl