2-[(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)methyl]quinolin-8-ol

• ChemBase编号: 790198
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c2c(O)cccc2ccc1CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccc2c(n1)c(O)ccc2
• InChI: InChI=1S/C22H25N3O2/c26-16-19-5-2-1-4-18(19)14-24-10-12-25(13-11-24)15-20-9-8-17-6-3-7-21(27)22(17)23-20/h1-9,26-27H,10-16H2
• InChIKey: KTVBIAOMXVCZJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)methyl]quinolin-8-ol
• IUPAC传统名: 2-[(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)methyl]quinolin-8-ol
• 别名: 2-({4-[2-(hydroxymethyl)benzyl]piperazin-1-yl}methyl)quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 9.32481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.50380176
• LogD (pH = 7.4): 2.1982048
• Log P: 2.4702427
• 摩尔折射率: 107.4593 cm^3
• 极化性: 43.016792 Å^3
• 极化表面积: 59.83 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: 5
• 质子供体: 2
• Log P: 3.02
• LOG S: -2.84
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5