6-methoxy-3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 688666
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)OC)C(=O)N1CCN(c2ncccc2C)CC1
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C21H22N4O3/c1-14-4-3-7-22-20(14)24-8-10-25(11-9-24)21(27)17-13-23-18-6-5-15(28-2)12-16(18)19(17)26/h3-7,12-13H,8-11H2,1-2H3,(H,23,26)
• InChIKey: NIKOWWPMGUSYHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 6-methoxy-3-[4-(3-methylpyridin-2-yl)piperazine-1-carbonyl]-1H-quinolin-4-one
• 别名: 6-methoxy-3-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.8253555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4869905
• LogD (pH = 7.4): 2.3882167
• Log P: 2.3407648
• 摩尔折射率: 108.9182 cm^3
• 极化性: 39.88644 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.14
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3