4-(8-fluoroquinoline-2-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 772165
• 分子式: C22H20FN3O3
• 平均质量: 393.4109032
• 单一同位素质量: 393.14886974
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C22H20FN3O3/c1-14-21(27)26(16-7-9-17(29-2)10-8-16)13-12-25(14)22(28)19-11-6-15-4-3-5-18(23)20(15)24-19/h3-11,14H,12-13H2,1-2H3
• InChIKey: RRMKYEUIIBYCCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-fluoroquinoline-2-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-(8-fluoroquinoline-2-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(8-fluoro-2-quinolinyl)carbonyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.311938
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9733644
• LogD (pH = 7.4): 2.9733644
• Log P: 2.9733644
• 摩尔折射率: 105.1614 cm^3
• 极化性: 41.23151 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.65
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 3