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

• ChemBase编号: 742574
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C22H24FN3O2/c23-20-7-3-6-19-21(28)12-18(24-22(19)20)14-26-10-8-25(9-11-26)13-16-4-1-2-5-17(16)15-27/h1-7,12,27H,8-11,13-15H2,(H,24,28)
• InChIKey: HFSNYKXCWALULG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.006988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7483763
• LogD (pH = 7.4): 2.3931687
• Log P: 2.7971487
• 摩尔折射率: 107.6757 cm^3
• 极化性: 42.620518 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: 1.77
• LOG S: -2.48
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5