2-{4-[3-(1H-imidazol-2-yl)benzoyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 385301
• 分子式: C22H19N5O2
• 平均质量: 385.41856
• 单一同位素质量: 385.15387487
• SMILES: N1(C(=O)CN(C(=O)c2cc(c3ncc[nH]3)ccc2)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C22H19N5O2/c1-15-13-27(19-8-3-2-5-18(19)12-23)20(28)14-26(15)22(29)17-7-4-6-16(11-17)21-24-9-10-25-21/h2-11,15H,13-14H2,1H3,(H,24,25)
• InChIKey: DRSZZZWWOQDPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(1H-imidazol-2-yl)benzoyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{4-[3-(1H-imidazol-2-yl)benzoyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• 别名: 2-{4-[3-(1H-imidazol-2-yl)benzoyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 12.613832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.390749
• LogD (pH = 7.4): 2.0265355
• Log P: 2.055036
• 摩尔折射率: 118.6354 cm^3
• 极化性: 41.339455 Å^3
• 极化表面积: 93.09 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.33
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 3