N-{4-[2-methyl-4-(3-methylphenyl)-5-oxopiperazine-1-carbonyl]phenyl}acetamide

• ChemBase编号: 617126
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2ccc(NC(=O)C)cc2)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C21H23N3O3/c1-14-5-4-6-19(11-14)24-12-15(2)23(13-20(24)26)21(27)17-7-9-18(10-8-17)22-16(3)25/h4-11,15H,12-13H2,1-3H3,(H,22,25)
• InChIKey: KFDJVHMRBDJNLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-methyl-4-(3-methylphenyl)-5-oxopiperazine-1-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{4-[2-methyl-4-(3-methylphenyl)-5-oxopiperazine-1-carbonyl]phenyl}acetamide
• 别名: N-(4-{[2-methyl-4-(3-methylphenyl)-5-oxo-1-piperazinyl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.639976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0437713
• LogD (pH = 7.4): 2.043771
• Log P: 2.0437713
• 摩尔折射率: 104.7616 cm^3
• 极化性: 39.0773 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.07
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3