3-butyl-1-methyl-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazin-2-one

• ChemBase编号: 759257
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-4-5-11-16-19(25)23(3)12-13-24(16)20(26)17-14(2)21-18(22-17)15-9-7-6-8-10-15/h6-10,16H,4-5,11-13H2,1-3H3,(H,21,22)
• InChIKey: ZWNVBIAMMYFALQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.545296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6840775
• LogD (pH = 7.4): 2.689891
• Log P: 2.690242
• 摩尔折射率: 111.715 cm^3
• 极化性: 39.0646 Å^3
• 极化表面积: 69.3 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: 2.52
• LOG S: -3.94
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5