1-(4-methylphenyl)-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-2-one

• ChemBase编号: 474672
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C1(C(C1C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C)(C)C)(C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C19H26N2O2/c1-13-6-8-14(9-7-13)21-11-10-20(12-15(21)22)17(23)16-18(2,3)19(16,4)5/h6-9,16H,10-12H2,1-5H3
• InChIKey: FEGUXRWAWWKDMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.305666
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4892397
• LogD (pH = 7.4): 2.4892402
• Log P: 2.4892402
• 摩尔折射率: 90.2559 cm^3
• 极化性: 35.136227 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.35
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2