8-fluoro-2-({4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 391849
• 分子式: C18H24FN3O3
• 平均质量: 349.3998632
• 单一同位素质量: 349.18016986
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCN(CC1)CCOCCO
• Canonical SMILES: OCCOCCN1CCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H24FN3O3/c19-16-3-1-2-15-17(24)12-14(20-18(15)16)13-22-6-4-21(5-7-22)8-10-25-11-9-23/h1-3,12,23H,4-11,13H2,(H,20,24)
• InChIKey: JKSOXWANKJCAND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.006604
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9417849
• LogD (pH = 7.4): 0.7015135
• Log P: 1.1029478
• 摩尔折射率: 93.583 cm^3
• 极化性: 37.412804 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.28
• LOG S: -0.98
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 7