8-fluoro-2-({[(4-methylpyridin-2-yl)methyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 611911
• 分子式: C17H16FN3O
• 平均质量: 297.3268432
• 单一同位素质量: 297.12774037
• SMILES: c12c(c(cc(n1)CNCc1nccc(c1)C)O)cccc2F
• Canonical SMILES: Cc1ccnc(c1)CNCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H16FN3O/c1-11-5-6-20-12(7-11)9-19-10-13-8-16(22)14-3-2-4-15(18)17(14)21-13/h2-8,19H,9-10H2,1H3,(H,21,22)
• InChIKey: DQQHZBKFQCWILT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.970087
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6788749
• LogD (pH = 7.4): 2.6569633
• Log P: 2.7115517
• 摩尔折射率: 81.8771 cm^3
• 极化性: 32.863853 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -1.38
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4