2-{4-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 477217
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)Cc1cc2ccc(cc2[nH]c1=O)C
• InChI: InChI=1S/C22H22N4O/c1-16-6-7-17-13-19(22(27)24-20(17)12-16)15-25-8-10-26(11-9-25)21-5-3-2-4-18(21)14-23/h2-7,12-13H,8-11,15H2,1H3,(H,24,27)
• InChIKey: VNJUFXVZTTVVGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.55947
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6343325
• LogD (pH = 7.4): 3.2278433
• Log P: 3.5284257
• 摩尔折射率: 110.4492 cm^3
• 极化性: 40.494602 Å^3
• 极化表面积: 59.37 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: 1
• Log P: 3.35
• LOG S: -4.94
• 极化表面积: 63.13 Å^2
• 可自由旋转的化学键: 3