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

• ChemBase编号: 386776
• 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)cc(cc2)OCC)CN1CCN(c2ccncc2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-2-27-19-3-4-20-16(14-19)13-17(21(26)23-20)15-24-9-11-25(12-10-24)18-5-7-22-8-6-18/h3-8,13-14H,2,9-12,15H2,1H3,(H,23,26)
• InChIKey: IYJXMOZEKOXPEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6745922
• LogD (pH = 7.4): 1.0338145
• Log P: 2.1403723
• 摩尔折射率: 108.7413 cm^3
• 极化性: 40.34536 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.26
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5