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

• ChemBase编号: 717005
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CN(C(C1)C)CC(=O)NCc1c(C)cccc1)c1ccc(cc1)C
• Canonical SMILES: O=C(CN1CC(=O)N(CC1C)c1ccc(cc1)C)NCc1ccccc1C
• InChI: InChI=1S/C22H27N3O2/c1-16-8-10-20(11-9-16)25-13-18(3)24(15-22(25)27)14-21(26)23-12-19-7-5-4-6-17(19)2/h4-11,18H,12-15H2,1-3H3,(H,23,26)
• InChIKey: OODDCRHUDXVDOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.403426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.775283
• LogD (pH = 7.4): 2.856464
• Log P: 2.8576035
• 摩尔折射率: 107.4142 cm^3
• 极化性: 41.387047 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.83
• LOG S: -5.14
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5