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

• ChemBase编号: 653982
• 分子式: C17H22FN3OS
• 平均质量: 335.4394832
• 单一同位素质量: 335.14676156
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H22FN3OS/c1-23-10-9-20-5-7-21(8-6-20)12-13-11-16(22)14-3-2-4-15(18)17(14)19-13/h2-4,11H,5-10,12H2,1H3,(H,19,22)
• InChIKey: NVESYULNJRETCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.072058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17566003
• LogD (pH = 7.4): 1.9181333
• Log P: 2.6323946
• 摩尔折射率: 93.3731 cm^3
• 极化性: 37.314903 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.12
• LOG S: -2.45
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5