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

• ChemBase编号: 791796
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c12c(nc(cc1O)CN1CCC(c3n[nH]cc3)CC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C18H19ClN4O/c19-13-1-2-17-15(9-13)18(24)10-14(21-17)11-23-7-4-12(5-8-23)16-3-6-20-22-16/h1-3,6,9-10,12H,4-5,7-8,11H2,(H,20,22)(H,21,24)
• InChIKey: FFUTXGUPGVWUJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.859077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4240774
• LogD (pH = 7.4): 2.918512
• Log P: 3.159505
• 摩尔折射率: 94.8606 cm^3
• 极化性: 37.57215 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: 2.81
• LOG S: -3.09
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 3