2-(1-methyl-1H-pyrazol-4-yl)-4-[3-(trifluoromethyl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 720037
• 分子式: C20H19F3N4O
• 平均质量: 388.3862696
• 单一同位素质量: 388.15109591
• SMILES: c1(C(=O)N2CC(C(F)(F)F)CCC2)cc(c2cn(nc2)C)nc2c1cccc2
• Canonical SMILES: Cn1ncc(c1)c1nc2ccccc2c(c1)C(=O)N1CCCC(C1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O/c1-26-11-13(10-24-26)18-9-16(15-6-2-3-7-17(15)25-18)19(28)27-8-4-5-14(12-27)20(21,22)23/h2-3,6-7,9-11,14H,4-5,8,12H2,1H3
• InChIKey: PXSIYWZPMZFHAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazol-4-yl)-4-[3-(trifluoromethyl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2-(1-methylpyrazol-4-yl)-4-[3-(trifluoromethyl)piperidine-1-carbonyl]quinoline
• 别名: 2-(1-methyl-1H-pyrazol-4-yl)-4-{[3-(trifluoromethyl)piperidin-1-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2082427
• LogD (pH = 7.4): 3.2083135
• Log P: 3.2083142
• 摩尔折射率: 109.9132 cm^3
• 极化性: 38.735188 Å^3
• 极化表面积: 51.02 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: 2.41
• LOG S: -4.09
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2