6,8-difluoro-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline

• ChemBase编号: 93703
• 分子式: C14H12F5N3
• 平均质量: 317.257196
• 单一同位素质量: 317.0951385
• SMILES: N1(c2cc(nc3c(cc(cc23)F)F)C(F)(F)F)CCNCC1
• Canonical SMILES: Fc1cc(F)c2c(c1)c(cc(n2)C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C14H12F5N3/c15-8-5-9-11(22-3-1-20-2-4-22)7-12(14(17,18)19)21-13(9)10(16)6-8/h5-7,20H,1-4H2
• InChIKey: RNYZTUXWUQQXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-difluoro-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
• IUPAC传统名: 6,8-difluoro-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
• 别名: 1-[6,8-Difluoro-2-(trifluoromethyl)quinol-4-yl]piperazine

登记号

• MDL号: MFCD09258955
• PubChem SID: 162080388
• PubChem CID: 26985243

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26993865
• LogD (pH = 7.4): 1.8145883
• Log P: 3.2521186
• 摩尔折射率: 71.1978 cm^3
• 极化性: 26.797777 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