1-(4-methyl-1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 428414
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(C(=O)N2CCN(Cc3cc(ccc3)C)CC2)c(nc[nH]1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C17H22N4O/c1-13-4-3-5-15(10-13)11-20-6-8-21(9-7-20)17(22)16-14(2)18-12-19-16/h3-5,10,12H,6-9,11H2,1-2H3,(H,18,19)
• InChIKey: LUUCZZNCOIWWGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1H-imidazole-5-carbonyl)-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-(5-methyl-3H-imidazole-4-carbonyl)-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-(3-methylbenzyl)-4-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• Acid pKa: 10.920422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2516526
• LogD (pH = 7.4): 1.1567988
• Log P: 1.2891536
• 摩尔折射率: 88.0575 cm^3
• 极化性: 33.107765 Å^3
• 极化表面积: 52.23 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: 1.37
• LOG S: -2.55
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3