6,8-dimethyl-2-{[3-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 773024
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c12c(nc(cc1O)CN1CC(c3n[nH]cc3)CCC1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCCC(C1)c1n[nH]cc1
• InChI: InChI=1S/C20H24N4O/c1-13-8-14(2)20-17(9-13)19(25)10-16(22-20)12-24-7-3-4-15(11-24)18-5-6-21-23-18/h5-6,8-10,15H,3-4,7,11-12H2,1-2H3,(H,21,23)(H,22,25)
• InChIKey: QKXHIQLPNXECDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-{[3-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-{[3-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 6,8-dimethyl-2-{[3-(1H-pyrazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.548337
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6635723
• LogD (pH = 7.4): 3.3292973
• Log P: 3.7382104
• 摩尔折射率: 99.9842 cm^3
• 极化性: 39.264465 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 3.5
• LOG S: -3.63
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3