4-(piperazin-1-yl)-2,8-bis(trifluoromethyl)quinoline

• ChemBase编号: 807600
• 分子式: C15H13F6N3
• 平均质量: 349.2742392
• 单一同位素质量: 349.10136675
• SMILES: c1c(c2c(cc1)c(cc(n2)C(F)(F)F)N1CCNCC1)C(F)(F)F
• Canonical SMILES: FC(c1cc(N2CCNCC2)c2c(n1)c(ccc2)C(F)(F)F)(F)F
• InChI: InChI=1S/C15H13F6N3/c16-14(17,18)10-3-1-2-9-11(24-6-4-22-5-7-24)8-12(15(19,20)21)23-13(9)10/h1-3,8,22H,4-7H2
• InChIKey: MIGQWBMOCOHDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperazin-1-yl)-2,8-bis(trifluoromethyl)quinoline
• IUPAC传统名: 4-(piperazin-1-yl)-2,8-bis(trifluoromethyl)quinoline
• 别名: 2,8-BIS(TRIFLUOROMETHYL)-4-(PIPERAZIN-1-YL)QUINOLINE

登记号

• CAS号: 401567-76-8

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86323977
• LogD (pH = 7.4): 2.4115272
• Log P: 3.8445632
• 摩尔折射率: 76.7387 cm^3
• 极化性: 28.531446 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%