6-fluoro-2-({[(1-methanesulfonylpiperidin-3-yl)methyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 634313
• 分子式: C17H22FN3O3S
• 平均质量: 367.4382832
• 单一同位素质量: 367.1365908
• SMILES: S(=O)(=O)(N1CC(CNCc2nc3c(c(c2)O)cc(cc3)F)CCC1)C
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H22FN3O3S/c1-25(23,24)21-6-2-3-12(11-21)9-19-10-14-8-17(22)15-7-13(18)4-5-16(15)20-14/h4-5,7-8,12,19H,2-3,6,9-11H2,1H3,(H,20,22)
• InChIKey: UJRLWHDRVANOTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({[(1-methanesulfonylpiperidin-3-yl)methyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({[(1-methanesulfonylpiperidin-3-yl)methyl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-[({[1-(methylsulfonyl)piperidin-3-yl]methyl}amino)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.959632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8823016
• LogD (pH = 7.4): -0.1866508
• Log P: 0.71435267
• 摩尔折射率: 92.9449 cm^3
• 极化性: 38.055058 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -2.72
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4