8-fluoro-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 582997
• 分子式: C18H20FN5O2
• 平均质量: 357.3821032
• 单一同位素质量: 357.16010313
• SMILES: n1c(noc1C)CN1CCN(Cc2nc3c(c(c2)O)cccc3F)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H20FN5O2/c1-12-20-17(22-26-12)11-24-7-5-23(6-8-24)10-13-9-16(25)14-3-2-4-15(19)18(14)21-13/h2-4,9H,5-8,10-11H2,1H3,(H,21,25)
• InChIKey: TTYKZIURWPNGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• 别名: 8-fluoro-2-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.966327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6978384
• LogD (pH = 7.4): 2.126871
• Log P: 2.1380324
• 摩尔折射率: 95.4273 cm^3
• 极化性: 37.05414 Å^3
• 极化表面积: 78.52 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: 7
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.9
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 4