8-methyl-3-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydroquinolin-4-one

• ChemBase编号: 675987
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)c(=O)c2c([nH]c1)c(ccc2)C
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1c[nH]c2c(c1=O)cccc2C
• InChI: InChI=1S/C21H19N3O3/c1-14-6-5-9-16-19(14)22-12-17(20(16)26)21(27)23-10-11-24(18(25)13-23)15-7-3-2-4-8-15/h2-9,12H,10-11,13H2,1H3,(H,22,26)
• InChIKey: PKDOUJYVXHUISU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-methyl-3-(3-oxo-4-phenylpiperazine-1-carbonyl)-1H-quinolin-4-one
• 别名: 8-methyl-3-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.977691
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.294455
• LogD (pH = 7.4): 2.1996164
• Log P: 2.2958302
• 摩尔折射率: 103.2586 cm^3
• 极化性: 38.31673 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.36
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2