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

• ChemBase编号: 833749
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)CN(C(=O)c2cc(c3ncc[nH]3)ccc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C22H22N4O2/c1-15-10-16(2)12-19(11-15)26-9-8-25(14-20(26)27)22(28)18-5-3-4-17(13-18)21-23-6-7-24-21/h3-7,10-13H,8-9,14H2,1-2H3,(H,23,24)
• InChIKey: ZKZLLNHMKIRSQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.614816
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1449125
• LogD (pH = 7.4): 2.7807062
• Log P: 2.8092077
• 摩尔折射率: 118.5774 cm^3
• 极化性: 41.194355 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: 2.02
• LOG S: -3.65
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3