6-fluoro-2-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 511732
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C(=O)(N1CCN(Cc2nc3c(c(c2)O)cc(cc3)F)CC1)C1OCCC1
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H22FN3O3/c20-13-3-4-16-15(10-13)17(24)11-14(21-16)12-22-5-7-23(8-6-22)19(25)18-2-1-9-26-18/h3-4,10-11,18H,1-2,5-9,12H2,(H,21,24)
• InChIKey: MLYKJPHMBILWJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-{[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.940456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.353905
• LogD (pH = 7.4): 1.506813
• Log P: 1.5105519
• 摩尔折射率: 94.2581 cm^3
• 极化性: 37.593166 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.79
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3