2-[4-(4-methoxyphenyl)-2-methyl-5-oxopiperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 736904
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CN(C(C1)C)CC(=O)NCc1c(C)cccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(C)N(CC1=O)CC(=O)NCc1ccccc1C
• InChI: InChI=1S/C22H27N3O3/c1-16-6-4-5-7-18(16)12-23-21(26)14-24-15-22(27)25(13-17(24)2)19-8-10-20(28-3)11-9-19/h4-11,17H,12-15H2,1-3H3,(H,23,26)
• InChIKey: XQORBUDRUILNOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methoxyphenyl)-2-methyl-5-oxopiperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-[4-(4-methoxyphenyl)-2-methyl-5-oxopiperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[4-(4-methoxyphenyl)-2-methyl-5-oxo-1-piperazinyl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.2586155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1190898
• LogD (pH = 7.4): 2.1855936
• Log P: 2.1865108
• 摩尔折射率: 108.8362 cm^3
• 极化性: 42.134995 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: 3.19
• LOG S: -4.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6