6-[1-(8-fluoroquinoline-2-carbonyl)piperidin-4-yl]pyrimidin-4-ol

• ChemBase编号: 586290
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: n1c(C(=O)N2CCC(c3cc(ncn3)O)CC2)ccc2c1c(F)ccc2
• Canonical SMILES: Oc1ncnc(c1)C1CCN(CC1)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H17FN4O2/c20-14-3-1-2-13-4-5-15(23-18(13)14)19(26)24-8-6-12(7-9-24)16-10-17(25)22-11-21-16/h1-5,10-12H,6-9H2,(H,21,22,25)
• InChIKey: SLRHVIHXHPYHFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(8-fluoroquinoline-2-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• IUPAC传统名: 6-[1-(8-fluoroquinoline-2-carbonyl)piperidin-4-yl]pyrimidin-4-ol
• 别名: 6-{1-[(8-fluoroquinolin-2-yl)carbonyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7258966
• LogD (pH = 7.4): 2.725879
• Log P: 2.7258995
• 摩尔折射率: 94.0419 cm^3
• 极化性: 36.342327 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.1
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 2