5-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 365232
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H22N4O3/c1-13-6-14(2)8-16(7-13)11-24-4-5-25(12-19(24)26)21(28)18-9-17(10-22)20(27)23-15(18)3/h6-9H,4-5,11-12H2,1-3H3,(H,23,27)
• InChIKey: RREMKZADRJVTDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazine-1-carbonyl}-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[4-(3,5-dimethylbenzyl)-3-oxo-1-piperazinyl]carbonyl}-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.875068
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.78858614
• LogD (pH = 7.4): 0.30652437
• Log P: 0.8044404
• 摩尔折射率: 106.959 cm^3
• 极化性: 39.345776 Å^3
• 极化表面积: 93.51 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: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.61
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 3