1-methyl-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 699856
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: CC1CN(CCN1C(=O)c1cn(C)c2c(c1=O)cccc2)c1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-16-8-4-6-10-20(16)25-12-13-26(17(2)14-25)23(28)19-15-24(3)21-11-7-5-9-18(21)22(19)27/h4-11,15,17H,12-14H2,1-3H3
• InChIKey: GBBKZVQTULEOQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-methyl-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]quinolin-4-one
• 别名: 1-methyl-3-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6732924
• LogD (pH = 7.4): 3.6816437
• Log P: 3.6817513
• 摩尔折射率: 112.952 cm^3
• 极化性: 41.939957 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.92
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2