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

• ChemBase编号: 614014
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(nn(cc1)C)C1N(Cc2nc3c(c(c2)O)cc(cc3)C)CCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCCCC1c1ccn(n1)C
• InChI: InChI=1S/C20H24N4O/c1-14-6-7-17-16(11-14)20(25)12-15(21-17)13-24-9-4-3-5-19(24)18-8-10-23(2)22-18/h6-8,10-12,19H,3-5,9,13H2,1-2H3,(H,21,25)
• InChIKey: SWAPSLFGCNUODY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-methyl-2-{[2-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 6-methyl-2-{[2-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.242602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9759867
• LogD (pH = 7.4): 3.6380663
• Log P: 3.6597526
• 摩尔折射率: 109.903 cm^3
• 极化性: 39.34044 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: 2.83
• LOG S: -3.06
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3