4-[4-(oxan-4-yl)piperazin-1-yl]-8-(trifluoromethyl)quinoline

• ChemBase编号: 745481
• 分子式: C19H22F3N3O
• 平均质量: 365.3926896
• 单一同位素质量: 365.171497
• SMILES: c1(C(F)(F)F)c2c(c(N3CCN(CC3)C3CCOCC3)ccn2)ccc1
• Canonical SMILES: FC(c1cccc2c1nccc2N1CCN(CC1)C1CCOCC1)(F)F
• InChI: InChI=1S/C19H22F3N3O/c20-19(21,22)16-3-1-2-15-17(4-7-23-18(15)16)25-10-8-24(9-11-25)14-5-12-26-13-6-14/h1-4,7,14H,5-6,8-13H2
• InChIKey: MRNDJHGNFLVILT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(oxan-4-yl)piperazin-1-yl]-8-(trifluoromethyl)quinoline
• IUPAC传统名: 4-[4-(oxan-4-yl)piperazin-1-yl]-8-(trifluoromethyl)quinoline
• 别名: 4-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]-8-(trifluoromethyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77704644
• LogD (pH = 7.4): 1.5955724
• Log P: 2.9250984
• 摩尔折射率: 94.9072 cm^3
• 极化性: 36.36505 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.85
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 2