2-methyl-1-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 418943
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C22H21N3O3/c1-16-13-20(26)18-9-5-6-10-19(18)25(16)15-21(27)23-11-12-24(22(28)14-23)17-7-3-2-4-8-17/h2-10,13H,11-12,14-15H2,1H3
• InChIKey: IHLAHFLUIAOCRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-methyl-1-[2-oxo-2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]quinolin-4-one
• 别名: 2-methyl-1-[2-oxo-2-(3-oxo-4-phenyl-1-piperazinyl)ethyl]-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 15.293177
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7111531
• LogD (pH = 7.4): 1.7111542
• Log P: 1.7111542
• 摩尔折射率: 108.2816 cm^3
• 极化性: 40.23264 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 2.37
• LOG S: -3.96
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3