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

• ChemBase编号: 617352
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)N1CCN(CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccnc1)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C21H22N4O2/c1-16-13-20(26)25(19-7-3-2-6-18(16)19)15-21(27)24-11-9-23(10-12-24)17-5-4-8-22-14-17/h2-8,13-14H,9-12,15H2,1H3
• InChIKey: GNOPBFFYWWLYOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.246822
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1117874
• LogD (pH = 7.4): 1.393846
• Log P: 1.3995632
• 摩尔折射率: 104.769 cm^3
• 极化性: 39.35518 Å^3
• 极化表面积: 56.75 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: 1.93
• LOG S: -3.49
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3