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

• ChemBase编号: 514213
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)Cc1c(nc[nH]1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(Cc2ccccc2)N(CC1=O)Cc1[nH]cnc1C
• InChI: InChI=1S/C23H26N4O/c1-17-8-10-20(11-9-17)27-13-21(12-19-6-4-3-5-7-19)26(15-23(27)28)14-22-18(2)24-16-25-22/h3-11,16,21H,12-15H2,1-2H3,(H,24,25)
• InChIKey: WZAXNRHRSNNWIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.054942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.746547
• LogD (pH = 7.4): 2.9652913
• Log P: 3.038693
• 摩尔折射率: 111.6123 cm^3
• 极化性: 42.91497 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.1
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5