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

• ChemBase编号: 725430
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(C(=O)CN(Cc2nc([nH]c2)C)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C17H22N4O/c1-13-3-5-15(6-4-13)10-21-8-7-20(12-17(21)22)11-16-9-18-14(2)19-16/h3-6,9H,7-8,10-12H2,1-2H3,(H,18,19)
• InChIKey: VGMYXIUDYKOCLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.44241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.026098907
• LogD (pH = 7.4): 1.0859354
• Log P: 1.1854715
• 摩尔折射率: 86.859 cm^3
• 极化性: 33.314632 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.38
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4