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

• ChemBase编号: 538600
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c2c(C(=O)N3CC(=O)N(CC3)c3ccc(cc3)C)cccc2)n(ccn1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C22H22N4O2/c1-16-7-9-17(10-8-16)26-14-13-25(15-20(26)27)22(28)19-6-4-3-5-18(19)21-23-11-12-24(21)2/h3-12H,13-15H2,1-2H3
• InChIKey: HWRNONCUWPNTIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.294944
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0274355
• LogD (pH = 7.4): 2.50546
• Log P: 2.5194623
• 摩尔折射率: 118.4329 cm^3
• 极化性: 41.19546 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.35
• LOG S: -3.54
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3