2-{4-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 669609
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C21H21N5O2/c1-28-18-4-5-19-16(12-18)11-17(21(27)24-19)14-25-7-9-26(10-8-25)20-15(13-22)3-2-6-23-20/h2-6,11-12H,7-10,14H2,1H3,(H,24,27)
• InChIKey: MJACQUMDTISHOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(6-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.072655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7504653
• LogD (pH = 7.4): 2.0960698
• Log P: 2.234118
• 摩尔折射率: 110.0278 cm^3
• 极化性: 40.343613 Å^3
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.19
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4