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

• ChemBase编号: 585439
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: C(=O)(N1CCCCC1)C1CCN(Cc2nc3c(c(c2)O)cc(cc3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C21H26FN3O2/c22-16-4-5-19-18(12-16)20(26)13-17(23-19)14-24-10-6-15(7-11-24)21(27)25-8-2-1-3-9-25/h4-5,12-13,15H,1-3,6-11,14H2,(H,23,26)
• InChIKey: QUYDLSLLSUYJAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.955277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9664559
• LogD (pH = 7.4): 2.3758764
• Log P: 2.556792
• 摩尔折射率: 102.3366 cm^3
• 极化性: 40.56663 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.52
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3