4-[2-(1H-imidazol-2-yl)benzoyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 399306
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C22H22N4O2/c1-15-6-5-7-17(12-15)26-13-16(2)25(14-20(26)27)22(28)19-9-4-3-8-18(19)21-23-10-11-24-21/h3-12,16H,13-14H2,1-2H3,(H,23,24)
• InChIKey: GCCMWLZSLZOAMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-imidazol-2-yl)benzoyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(1H-imidazol-2-yl)benzoyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-[2-(1H-imidazol-2-yl)benzoyl]-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.348654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1469524
• LogD (pH = 7.4): 2.693438
• Log P: 2.712361
• 摩尔折射率: 117.955 cm^3
• 极化性: 41.276962 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: 1.22
• LOG S: -2.97
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3