2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 721752
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CN(CC(=O)NCc2c(C)cccc2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)CC(=O)NCc1ccccc1C
• InChI: InChI=1S/C21H25N3O3/c1-16-7-3-4-8-17(16)13-22-20(25)14-23-11-12-24(21(26)15-23)18-9-5-6-10-19(18)27-2/h3-10H,11-15H2,1-2H3,(H,22,25)
• InChIKey: YLEFNPWLSISDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[4-(2-methoxyphenyl)-3-oxo-1-piperazinyl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.056163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7462435
• LogD (pH = 7.4): 1.7696294
• Log P: 1.7699358
• 摩尔折射率: 104.4174 cm^3
• 极化性: 40.295807 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.54
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6