2-[2-benzyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-N-methylacetamide

• ChemBase编号: 364558
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)CC(=O)NC)c1ccc(cc1)C
• Canonical SMILES: CNC(=O)CN1CC(=O)N(CC1Cc1ccccc1)c1ccc(cc1)C
• InChI: InChI=1S/C21H25N3O2/c1-16-8-10-18(11-9-16)24-13-19(12-17-6-4-3-5-7-17)23(15-21(24)26)14-20(25)22-2/h3-11,19H,12-15H2,1-2H3,(H,22,25)
• InChIKey: MENLIYQTRIWVTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.647671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1038249
• LogD (pH = 7.4): 2.2733822
• Log P: 2.2760353
• 摩尔折射率: 102.3794 cm^3
• 极化性: 39.623573 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: 3.59
• LOG S: -4.83
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5