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

• ChemBase编号: 739719
• 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)Cc1n(ccn1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(Cc2ccccc2)N(CC1=O)Cc1nccn1C
• InChI: InChI=1S/C23H26N4O/c1-18-8-10-20(11-9-18)27-15-21(14-19-6-4-3-5-7-19)26(17-23(27)28)16-22-24-12-13-25(22)2/h3-13,21H,14-17H2,1-2H3
• InChIKey: NCIGMYBMAUPBQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.5226
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6404834
• LogD (pH = 7.4): 3.2619236
• Log P: 3.2841642
• 摩尔折射率: 111.367 cm^3
• 极化性: 42.91066 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 4.0
• LOG S: -5.35
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5