4-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-8-(trifluoromethyl)quinoline

• ChemBase编号: 724422
• 分子式: C18H17F3N4
• 平均质量: 346.3495896
• 单一同位素质量: 346.14053122
• SMILES: c1(C(F)(F)F)c2c(c(N3CC(c4[nH]ncc4)CCC3)ccn2)ccc1
• Canonical SMILES: FC(c1cccc2c1nccc2N1CCCC(C1)c1ccn[nH]1)(F)F
• InChI: InChI=1S/C18H17F3N4/c19-18(20,21)14-5-1-4-13-16(7-8-22-17(13)14)25-10-2-3-12(11-25)15-6-9-23-24-15/h1,4-9,12H,2-3,10-11H2,(H,23,24)
• InChIKey: GNLQQCKNBZITJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-8-(trifluoromethyl)quinoline
• IUPAC传统名: 4-[3-(2H-pyrazol-3-yl)piperidin-1-yl]-8-(trifluoromethyl)quinoline
• 别名: 4-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-8-(trifluoromethyl)quinoline

理论计算性质

JChem

• Acid pKa: 14.357884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6273212
• LogD (pH = 7.4): 3.5122304
• Log P: 3.5757701
• 摩尔折射率: 90.7103 cm^3
• 极化性: 33.838333 Å^3
• 极化表面积: 44.81 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: 2
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.59
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 2