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

• ChemBase编号: 819602
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C21H20N4O2/c1-15-6-8-16(9-7-15)25-13-12-24(14-19(25)26)21(27)18-5-3-2-4-17(18)20-22-10-11-23-20/h2-11H,12-14H2,1H3,(H,22,23)
• InChIKey: JHHYGCCKEKGMGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7303137
• LogD (pH = 7.4): 2.276858
• Log P: 2.2957861
• 摩尔折射率: 113.5362 cm^3
• 极化性: 39.434284 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: 0.73
• LOG S: -2.45
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3