1-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 431002
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)Cn1ccc(=O)c2c1cccc2
• InChI: InChI=1S/C22H21N3O3/c1-16-6-8-17(9-7-16)25-13-12-24(15-22(25)28)21(27)14-23-11-10-20(26)18-4-2-3-5-19(18)23/h2-11H,12-15H2,1H3
• InChIKey: JEUURTDOPZGDGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-{2-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}quinolin-4-one
• 别名: 1-{2-[4-(4-methylphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 15.287347
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0225024
• LogD (pH = 7.4): 2.022503
• Log P: 2.022503
• 摩尔折射率: 107.5037 cm^3
• 极化性: 40.155872 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: 1.45
• LOG S: -3.17
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3