6-fluoro-2-({[2-hydroxy-2-(pyridin-2-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 673984
• 分子式: C17H16FN3O2
• 平均质量: 313.3262432
• 单一同位素质量: 313.12265499
• SMILES: c12c(nc(cc1O)CNCC(c1ncccc1)O)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCC(c1ccccn1)O
• InChI: InChI=1S/C17H16FN3O2/c18-11-4-5-14-13(7-11)16(22)8-12(21-14)9-19-10-17(23)15-3-1-2-6-20-15/h1-8,17,19,23H,9-10H2,(H,21,22)
• InChIKey: XPQVYTXPTFPIAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({[2-hydroxy-2-(pyridin-2-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({[2-hydroxy-2-(pyridin-2-yl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-{[(2-hydroxy-2-pyridin-2-ylethyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.980355
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.27573982
• LogD (pH = 7.4): 1.343722
• Log P: 1.7199847
• 摩尔折射率: 82.8735 cm^3
• 极化性: 33.551697 Å^3
• 极化表面积: 78.27 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: 3
• Log P: 1.64
• LOG S: -0.58
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5