N-(3-acetylphenyl)-4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase编号: 431092
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H25N3O3/c1-15-7-8-18(11-16(15)2)13-24-9-10-25(14-21(24)27)22(28)23-20-6-4-5-19(12-20)17(3)26/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,23,28)
• InChIKey: CCQMQFQHTHEITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetylphenyl)-4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(3-acetylphenyl)-4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• 别名: N-(3-acetylphenyl)-4-(3,4-dimethylbenzyl)-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.060689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.580594
• LogD (pH = 7.4): 2.580593
• Log P: 2.580594
• 摩尔折射率: 110.2201 cm^3
• 极化性: 41.045208 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.09
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4