4-(2-ethoxyacetyl)-5-methyl-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 529791
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CN(C(C1)C)C(=O)COCC)c1c(c2ccccc2)cccc1
• Canonical SMILES: CCOCC(=O)N1CC(=O)N(CC1C)c1ccccc1c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-3-26-15-21(25)22-14-20(24)23(13-16(22)2)19-12-8-7-11-18(19)17-9-5-4-6-10-17/h4-12,16H,3,13-15H2,1-2H3
• InChIKey: DNNCPFNRQFOKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxyacetyl)-5-methyl-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-ethoxyacetyl)-5-methyl-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-4-(ethoxyacetyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.275375
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2683768
• LogD (pH = 7.4): 2.2683768
• Log P: 2.2683768
• 摩尔折射率: 100.5251 cm^3
• 极化性: 40.224037 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.54
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5