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

• ChemBase编号: 851368
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCN(c2nccc(c2)C)CC1
• Canonical SMILES: Cc1ccnc(c1)N1CCN(CC1)Cc1cc2cc(C)ccc2[nH]c1=O
• InChI: InChI=1S/C21H24N4O/c1-15-3-4-19-17(11-15)13-18(21(26)23-19)14-24-7-9-25(10-8-24)20-12-16(2)5-6-22-20/h3-6,11-13H,7-10,14H2,1-2H3,(H,23,26)
• InChIKey: PAXMTKGBGMHCIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.87094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.815525
• LogD (pH = 7.4): 3.1921968
• Log P: 3.5625358
• 摩尔折射率: 107.9254 cm^3
• 极化性: 39.525723 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 3.26
• LOG S: -4.53
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3