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

• ChemBase编号: 381592
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c12c(nc(cc1O)CN1CCN(CC1)CCSC)ccc(c2)C
• Canonical SMILES: CSCCN1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H25N3OS/c1-14-3-4-17-16(11-14)18(22)12-15(19-17)13-21-7-5-20(6-8-21)9-10-23-2/h3-4,11-12H,5-10,13H2,1-2H3,(H,19,22)
• InChIKey: SGOPGNUXGJRHIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 6-methyl-2-({4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}methyl)quinolin-4-ol
• 别名: 6-methyl-2-({4-[2-(methylthio)ethyl]piperazin-1-yl}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.304464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5201444
• LogD (pH = 7.4): 2.275012
• Log P: 3.003114
• 摩尔折射率: 98.1979 cm^3
• 极化性: 39.467598 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: 2.47
• LOG S: -2.72
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5