4-[3-(1H-imidazol-2-yl)benzoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 387027
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C21H20N4O2/c1-15-5-7-18(8-6-15)25-12-11-24(14-19(25)26)21(27)17-4-2-3-16(13-17)20-22-9-10-23-20/h2-10,13H,11-12,14H2,1H3,(H,22,23)
• InChIKey: MIVAABQHKSEXBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-2-yl)benzoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(1H-imidazol-2-yl)benzoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[3-(1H-imidazol-2-yl)benzoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.614893
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6314911
• LogD (pH = 7.4): 2.2672849
• Log P: 2.2957861
• 摩尔折射率: 113.5362 cm^3
• 极化性: 39.429237 Å^3
• 极化表面积: 69.3 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: 1.56
• LOG S: -3.16
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3