4-[2-(benzyloxy)acetyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 664131
• 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)COCc1ccccc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CC(=O)N(CC1C)c1ccccc1C)COCc1ccccc1
• InChI: InChI=1S/C21H24N2O3/c1-16-8-6-7-11-19(16)23-12-17(2)22(13-20(23)24)21(25)15-26-14-18-9-4-3-5-10-18/h3-11,17H,12-15H2,1-2H3
• InChIKey: PJNOSLPPDJTSAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(benzyloxy)acetyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(benzyloxy)acetyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(benzyloxy)acetyl]-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.2868595
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.502238
• LogD (pH = 7.4): 2.502238
• Log P: 2.502238
• 摩尔折射率: 100.2941 cm^3
• 极化性: 38.78243 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: 3.62
• LOG S: -4.86
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5