2-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 741372
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(N2CCN(Cc3nc4c(c(c3)O)cccc4)CC2)ncc(cn1)F
• Canonical SMILES: Fc1cnc(nc1)N1CCN(CC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C18H18FN5O/c19-13-10-20-18(21-11-13)24-7-5-23(6-8-24)12-14-9-17(25)15-3-1-2-4-16(15)22-14/h1-4,9-11H,5-8,12H2,(H,22,25)
• InChIKey: YEGPKSHQORAQGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 2-{[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.022017
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9685366
• LogD (pH = 7.4): 2.472409
• Log P: 2.486421
• 摩尔折射率: 93.356 cm^3
• 极化性: 36.1456 Å^3
• 极化表面积: 65.38 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: 1.95
• LOG S: -2.33
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3