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

• ChemBase编号: 348881
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: C1(=O)N(CCN(C1C)Cc1n(cnc1)C)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1cncn1C)C
• InChI: InChI=1S/C14H24N4O/c1-11(2)8-18-6-5-17(12(3)14(18)19)9-13-7-15-10-16(13)4/h7,10-12H,5-6,8-9H2,1-4H3
• InChIKey: LUIZJEJBDRUSQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.021934504
• LogD (pH = 7.4): 0.6579265
• Log P: 0.69978505
• 摩尔折射率: 76.299 cm^3
• 极化性: 29.322163 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.31
• LOG S: -2.7
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4