6-fluoro-2-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 556884
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c12c(nc(cc1O)CN1CCC(Cn3cncc3)(CC1)O)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H21FN4O2/c20-14-1-2-17-16(9-14)18(25)10-15(22-17)11-23-6-3-19(26,4-7-23)12-24-8-5-21-13-24/h1-2,5,8-10,13,26H,3-4,6-7,11-12H2,(H,22,25)
• InChIKey: JUOROWPGJNWHLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 6-fluoro-2-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.958094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6723118
• LogD (pH = 7.4): 0.9429559
• Log P: 1.1416609
• 摩尔折射率: 95.7515 cm^3
• 极化性: 37.83253 Å^3
• 极化表面积: 74.41 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: 1.07
• LOG S: -1.7
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4