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

• ChemBase编号: 578718
• 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(Cc2ccncc2)CC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-27-19-3-2-17-12-18(21(26)23-20(17)13-19)15-25-10-8-24(9-11-25)14-16-4-6-22-7-5-16/h2-7,12-13H,8-11,14-15H2,1H3,(H,23,26)
• InChIKey: LTQKXVBFVFAYPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7429674
• LogD (pH = 7.4): 1.0118849
• Log P: 1.6169173
• 摩尔折射率: 108.1068 cm^3
• 极化性: 40.735214 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.58
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5