4-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]imidazolidin-2-one

• ChemBase编号: 695715
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(CN(C(=O)C2NC(=O)NC2)CC1)(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)C1CNC(=O)N1
• InChI: InChI=1S/C17H24N4O3/c1-17(2)11-20(15(22)12-10-18-16(23)19-12)8-9-21(17)13-6-4-5-7-14(13)24-3/h4-7,12H,8-11H2,1-3H3,(H2,18,19,23)
• InChIKey: MVQPXZQSFTXECK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]imidazolidin-2-one
• IUPAC传统名: 4-[4-(2-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]imidazolidin-2-one
• 别名: 4-{[4-(2-methoxyphenyl)-3,3-dimethyl-1-piperazinyl]carbonyl}-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.24115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.51982427
• LogD (pH = 7.4): 0.5200591
• Log P: 0.5200627
• 摩尔折射率: 90.4813 cm^3
• 极化性: 34.532238 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 0.57
• LOG S: -2.11
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3