4-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-1-phenylpiperazin-2-one

• ChemBase编号: 402725
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: n1c2c(c(cc(c2O)C)C)ccc1C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(n1)c(O)c(cc2C)C)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-14-12-15(2)21(27)20-17(14)8-9-18(23-20)22(28)24-10-11-25(19(26)13-24)16-6-4-3-5-7-16/h3-9,12,27H,10-11,13H2,1-2H3
• InChIKey: DYCCJEYZMVCIRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 4-(8-hydroxy-5,7-dimethylquinoline-2-carbonyl)-1-phenylpiperazin-2-one
• 别名: 4-[(8-hydroxy-5,7-dimethyl-2-quinolinyl)carbonyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.623313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1427493
• LogD (pH = 7.4): 3.1402745
• Log P: 3.142847
• 摩尔折射率: 106.0512 cm^3
• 极化性: 41.343693 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.19
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2