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

• ChemBase编号: 551226
• 分子式: C18H17FN2O2
• 平均质量: 312.3381832
• 单一同位素质量: 312.12740601
• SMILES: c12c(c(cc(n1)CNCc1ccc(cc1)CO)O)cccc2F
• Canonical SMILES: OCc1ccc(cc1)CNCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H17FN2O2/c19-16-3-1-2-15-17(23)8-14(21-18(15)16)10-20-9-12-4-6-13(11-22)7-5-12/h1-8,20,22H,9-11H2,(H,21,23)
• InChIKey: FALCMDBENPOHHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.012227
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.49053386
• LogD (pH = 7.4): 2.1382604
• Log P: 2.566981
• 摩尔折射率: 86.3309 cm^3
• 极化性: 34.45317 Å^3
• 极化表面积: 65.38 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: 3
• Log P: 2.57
• LOG S: -2.67
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5