8-fluoro-2-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 421096
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(nn(cc1)C)C1N(Cc2nc3c(c(c2)O)cccc3F)CCCC1
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H21FN4O/c1-23-10-8-16(22-23)17-7-2-3-9-24(17)12-13-11-18(25)14-5-4-6-15(20)19(14)21-13/h4-6,8,10-11,17H,2-3,7,9,12H2,1H3,(H,21,25)
• InChIKey: YHDDBLJTOCCQHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-{[2-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 8-fluoro-2-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.966045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.949162
• LogD (pH = 7.4): 3.2810655
• Log P: 3.2890332
• 摩尔折射率: 105.0782 cm^3
• 极化性: 37.203068 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.78
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3