4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 683132
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1([nH]c(nc1C)CC)CN1C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCN(C(=O)C1C)CC(C)C)C
• InChI: InChI=1S/C16H28N4O/c1-6-15-17-12(4)14(18-15)10-19-7-8-20(9-11(2)3)16(21)13(19)5/h11,13H,6-10H2,1-5H3,(H,17,18)
• InChIKey: ORIHALUYMKESOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-isobutyl-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.462905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.029962027
• LogD (pH = 7.4): 1.3070817
• Log P: 1.4310797
• 摩尔折射率: 85.0614 cm^3
• 极化性: 32.931046 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: 2.9
• LOG S: -3.81
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5