2-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}quinolin-8-ol

• ChemBase编号: 550991
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: n1c2c(O)cccc2ccc1CN1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)Cc1ccc2c(n1)c(O)ccc2)Cc1ccccc1
• InChI: InChI=1S/C23H26N2O2/c26-21-8-4-7-19-9-10-20(24-23(19)21)16-25-13-11-18(12-14-25)22(27)15-17-5-2-1-3-6-17/h1-10,18,22,26-27H,11-16H2
• InChIKey: ZQDOBNJWENKSMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}quinolin-8-ol
• IUPAC传统名: 2-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}quinolin-8-ol
• 别名: 2-{[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methyl}quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 9.324602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.609916
• LogD (pH = 7.4): 3.280632
• Log P: 3.5338037
• 摩尔折射率: 107.5608 cm^3
• 极化性: 43.271988 Å^3
• 极化表面积: 56.59 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: 2
• Log P: 3.13
• LOG S: -2.93
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5