3-benzyl-4-(2,4-dimethylquinoline-7-carbonyl)piperazin-2-one

• ChemBase编号: 745842
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1(C(=O)c2cc3nc(cc(c3cc2)C)C)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: Cc1cc(C)c2c(n1)cc(cc2)C(=O)N1CCNC(=O)C1Cc1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-15-12-16(2)25-20-14-18(8-9-19(15)20)23(28)26-11-10-24-22(27)21(26)13-17-6-4-3-5-7-17/h3-9,12,14,21H,10-11,13H2,1-2H3,(H,24,27)
• InChIKey: NUIRZBGXQVFZBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-4-(2,4-dimethylquinoline-7-carbonyl)piperazin-2-one
• IUPAC传统名: 3-benzyl-4-(2,4-dimethylquinoline-7-carbonyl)piperazin-2-one
• 别名: 3-benzyl-4-[(2,4-dimethylquinolin-7-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.823535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9921262
• LogD (pH = 7.4): 3.0215776
• Log P: 3.021967
• 摩尔折射率: 108.4312 cm^3
• 极化性: 42.596394 Å^3
• 极化表面积: 62.3 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: 1.29
• LOG S: -3.02
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3