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

• ChemBase编号: 344678
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H22N4O2/c1-16-3-7-20(8-4-16)26-13-17(2)25(14-21(26)27)22(28)18-5-9-19(10-6-18)24-12-11-23-15-24/h3-12,15,17H,13-14H2,1-2H3
• InChIKey: ANJWSFDHFVERGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283332
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0938876
• LogD (pH = 7.4): 2.5366766
• Log P: 2.5692255
• 摩尔折射率: 117.847 cm^3
• 极化性: 41.278393 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: 1.87
• LOG S: -3.53
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3