4-cyclopropanecarbonyl-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 577081
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: N1(C(=O)C2CC2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C16H20N2O2/c1-11-3-7-14(8-4-11)18-9-12(2)17(10-15(18)19)16(20)13-5-6-13/h3-4,7-8,12-13H,5-6,9-10H2,1-2H3
• InChIKey: QYSKWBNPCPJHQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropanecarbonyl-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-cyclopropanecarbonyl-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(cyclopropylcarbonyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.294066
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7316827
• LogD (pH = 7.4): 1.7316828
• Log P: 1.7316828
• 摩尔折射率: 76.6273 cm^3
• 极化性: 29.6138 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: 1.77
• LOG S: -2.7
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2