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

• ChemBase编号: 848938
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c(=O)n(c2c(c1)cc(cc2)C)C)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)n2C)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H24N4O/c1-16-6-7-19-17(13-16)14-18(21(26)23(19)2)15-24-9-11-25(12-10-24)20-5-3-4-8-22-20/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: XDPDCIYDLCUROD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7412462
• LogD (pH = 7.4): 2.5505548
• Log P: 2.9131806
• 摩尔折射率: 106.0001 cm^3
• 极化性: 39.60448 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.42
• LOG S: -3.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3