5-fluoro-3,8-dimethyl-2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}quinoline

• ChemBase编号: 430604
• 分子式: C20H24FN5
• 平均质量: 353.4364632
• 单一同位素质量: 353.20157401
• SMILES: n1c(N2CCN(Cc3nc([nH]c3)C)CC2)c(cc2c1c(ccc2F)C)C
• Canonical SMILES: Cc1cc2c(F)ccc(c2nc1N1CCN(CC1)Cc1c[nH]c(n1)C)C
• InChI: InChI=1S/C20H24FN5/c1-13-4-5-18(21)17-10-14(2)20(24-19(13)17)26-8-6-25(7-9-26)12-16-11-22-15(3)23-16/h4-5,10-11H,6-9,12H2,1-3H3,(H,22,23)
• InChIKey: ITORDAJZWJOARN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3,8-dimethyl-2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}quinoline
• IUPAC传统名: 5-fluoro-3,8-dimethyl-2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}quinoline
• 别名: 5-fluoro-3,8-dimethyl-2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}quinoline

理论计算性质

JChem

• Acid pKa: 13.442592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0146344
• LogD (pH = 7.4): 3.5159879
• Log P: 3.660606
• 摩尔折射率: 102.5562 cm^3
• 极化性: 39.432213 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.38
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3