{2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]quinolin-3-yl}methanol

• ChemBase编号: 410807
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: c1(nc2c(cc1CO)cccc2)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C24H24N4O/c29-16-20-14-19-8-4-5-9-22(19)26-24(20)28-12-10-18(11-13-28)23-21(15-25-27-23)17-6-2-1-3-7-17/h1-9,14-15,18,29H,10-13,16H2,(H,25,27)
• InChIKey: KYPHHNXJSXTLNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]quinolin-3-yl}methanol
• IUPAC传统名: {2-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]quinolin-3-yl}methanol
• 别名: {2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]quinolin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.2421055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8787618
• LogD (pH = 7.4): 4.126374
• Log P: 4.130698
• 摩尔折射率: 117.101 cm^3
• 极化性: 46.377293 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.24
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4