2-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-8-methoxyquinoline

• ChemBase编号: 482663
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c(cn[nH]1)CC)C1CCN(Cc2nc3c(OC)cccc3cc2)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)Cc1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C21H26N4O/c1-3-15-13-22-24-20(15)17-9-11-25(12-10-17)14-18-8-7-16-5-4-6-19(26-2)21(16)23-18/h4-8,13,17H,3,9-12,14H2,1-2H3,(H,22,24)
• InChIKey: AWZRWLAIWOUNGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-8-methoxyquinoline
• IUPAC传统名: 2-{[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}-8-methoxyquinoline
• 别名: 2-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-8-methoxyquinoline

理论计算性质

JChem

• Acid pKa: 15.499746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1615456
• LogD (pH = 7.4): 2.8752306
• Log P: 3.3715086
• 摩尔折射率: 104.5327 cm^3
• 极化性: 41.27003 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.92
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5