7-methoxy-3-{[4-(4-methylpyridin-2-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 725713
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CCN(c2nccc(c2)C)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)c1nccc(c1)C
• InChI: InChI=1S/C21H24N4O2/c1-15-5-6-22-20(11-15)25-9-7-24(8-10-25)14-17-12-16-3-4-18(27-2)13-19(16)23-21(17)26/h3-6,11-13H,7-10,14H2,1-2H3,(H,23,26)
• InChIKey: ZWEHMENMTNRIBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-3-{[4-(4-methylpyridin-2-yl)piperazin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-methoxy-3-{[4-(4-methylpyridin-2-yl)piperazin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-methoxy-3-{[4-(4-methylpyridin-2-yl)piperazin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22003761
• LogD (pH = 7.4): 2.560761
• Log P: 2.8914433
• 摩尔折射率: 109.3474 cm^3
• 极化性: 40.27135 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.5
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4