4-(2,2-dimethylpropanoyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 781103
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: N1(C(=O)C(C)(C)C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C(C)(C)C
• InChI: InChI=1S/C16H22N2O2/c1-12-5-7-13(8-6-12)18-10-9-17(11-14(18)19)15(20)16(2,3)4/h5-8H,9-11H2,1-4H3
• InChIKey: KTHINVBGQRTNRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethylpropanoyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2,2-dimethylpropanoyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(2,2-dimethylpropanoyl)-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.305367
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3348477
• LogD (pH = 7.4): 2.334848
• Log P: 2.334848
• 摩尔折射率: 78.5117 cm^3
• 极化性: 30.34033 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: 2.14
• LOG S: -3.03
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2