6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline

• ChemBase编号: 100251
• 分子式: C15H16F3N3
• 平均质量: 295.3028496
• 单一同位素质量: 295.12963219
• SMILES: n1c(cc(c2c1ccc(c2)C)N1CCNCC1)C(F)(F)F
• Canonical SMILES: FC(c1cc(N2CCNCC2)c2c(n1)ccc(c2)C)(F)F
• InChI: InChI=1S/C15H16F3N3/c1-10-2-3-12-11(8-10)13(21-6-4-19-5-7-21)9-14(20-12)15(16,17)18/h2-3,8-9,19H,4-7H2,1H3
• InChIKey: ZKHOZLXKYFBVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
• IUPAC传统名: 6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
• 别名: 1-[6-Methyl-2-(trifluoromethyl)quinol-4-yl]piperazine 97%; 6-methyl-4-piperazino-2-(trifluoromethyl)quinoline

登记号

• CAS号: 544429-25-6
• MDL号: MFCD00728815
• PubChem SID: 162086443
• PubChem CID: 2775690

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.447277
• LogD (pH = 7.4): 2.0328946
• Log P: 3.4801362
• 摩尔折射率: 75.8062 cm^3
• 极化性: 28.952513 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95%