2-[4-(2-chloroacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide hydrochloride

• ChemBase编号: 251543
• 分子式: C15H18Cl2F3N3O2
• 平均质量: 400.2235296
• 单一同位素质量: 399.07281685
• SMILES: C(c1c(NC(=O)CN2CCN(C(=O)CCl)CC2)cccc1)(F)(F)F.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)CC(=O)Nc1ccccc1C(F)(F)F.Cl
• InChI: InChI=1S/C15H17ClF3N3O2.ClH/c16-9-14(24)22-7-5-21(6-8-22)10-13(23)20-12-4-2-1-3-11(12)15(17,18)19;/h1-4H,5-10H2,(H,20,23);1H
• InChIKey: HZVATZAFZUCRIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-chloroacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide hydrochloride
• IUPAC传统名: 2-[4-(2-chloroacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide hydrochloride
• 别名: 2-[4-(chloroacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide hydrochloride

登记号

• MDL号: MFCD08444117
• PubChem SID: 164307453
• PubChem CID: 16337331

理论计算性质

• Acid pKa: 12.307762
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5511636
• LogD (pH = 7.4): 1.5911217
• Log P: 1.5916609
• 摩尔折射率: 85.3982 cm^3
• 极化性: 31.363306 Å^3
• 极化表面积: 52.65 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): 1.37

产品相关信息

• 纯度: 95%
• 成盐信息: HCl