4-(1,4-diazepan-1-yl)-2,6-bis(trifluoromethyl)quinoline

• ChemBase编号: 99706
• 分子式: C16H15F6N3
• 平均质量: 363.3008192
• 单一同位素质量: 363.11701682
• SMILES: N1CCN(c2cc(nc3c2cc(cc3)C(F)(F)F)C(F)(F)F)CCC1
• Canonical SMILES: FC(c1ccc2c(c1)c(cc(n2)C(F)(F)F)N1CCCNCC1)(F)F
• InChI: InChI=1S/C16H15F6N3/c17-15(18,19)10-2-3-12-11(8-10)13(9-14(24-12)16(20,21)22)25-6-1-4-23-5-7-25/h2-3,8-9,23H,1,4-7H2
• InChIKey: ZFUYIJNUMWMHSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,4-diazepan-1-yl)-2,6-bis(trifluoromethyl)quinoline
• IUPAC传统名: 4-(1,4-diazepan-1-yl)-2,6-bis(trifluoromethyl)quinoline
• 别名: 1-[2,6-Bis(trifluoromethyl)quinol-4-yl]homopiperazine 97%

登记号

• MDL号: MFCD03094434
• PubChem SID: 162085963
• PubChem CID: 2773238

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6889251
• LogD (pH = 7.4): 1.7133732
• Log P: 3.904523
• 摩尔折射率: 81.6041 cm^3
• 极化性: 30.325878 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

安全信息

• 保存注意事项: Irritant