4-(1-methyl-2-oxoimidazolidine-4-carbonyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 639844
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C1CN(C(=O)N1)C
• InChI: InChI=1S/C16H20N4O3/c1-11-3-5-12(6-4-11)20-8-7-19(10-14(20)21)15(22)13-9-18(2)16(23)17-13/h3-6,13H,7-10H2,1-2H3,(H,17,23)
• InChIKey: QCCVWQAAVIGLAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-2-oxoimidazolidine-4-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(1-methyl-2-oxoimidazolidine-4-carbonyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(1-methyl-2-oxo-4-imidazolidinyl)carbonyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.305199
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41573378
• LogD (pH = 7.4): -0.41573426
• Log P: -0.41573378
• 摩尔折射率: 83.8592 cm^3
• 极化性: 32.01135 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.93
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2