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

• ChemBase编号: 239908
• 分子式: C13H18Cl2F3N3O
• 平均质量: 360.2027296
• 单一同位素质量: 359.07790223
• SMILES: C(c1c(NC(=O)CN2CCNCC2)cccc1)(F)(F)F.Cl.Cl
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H16F3N3O.2ClH/c14-13(15,16)10-3-1-2-4-11(10)18-12(20)9-19-7-5-17-6-8-19;;/h1-4,17H,5-9H2,(H,18,20);2*1H
• InChIKey: OMSSAWFJTNWSAF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD22378770
• PubChem SID: 164295818
• PubChem CID: 71756451

理论计算性质

• Acid pKa: 12.307946
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5751704
• LogD (pH = 7.4): -0.07436686
• Log P: 1.4443748
• 摩尔折射率: 71.0791 cm^3
• 极化性: 25.999266 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): 0.771

产品相关信息

• 纯度: 95%