4-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 576628
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CN(c2cc(C(=O)NC(C)C)ncc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: CC(NC(=O)c1nccc(c1)N1CCN(C(=O)C1)c1cc(C)cc(c1)C)C
• InChI: InChI=1S/C21H26N4O2/c1-14(2)23-21(27)19-12-17(5-6-22-19)24-7-8-25(20(26)13-24)18-10-15(3)9-16(4)11-18/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,23,27)
• InChIKey: RVESHDIWFKIMDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]-N-isopropylpyridine-2-carboxamide
• 别名: 4-[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]-N-isopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.212495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6753473
• LogD (pH = 7.4): 2.7281156
• Log P: 2.728836
• 摩尔折射率: 106.6914 cm^3
• 极化性: 39.885376 Å^3
• 极化表面积: 65.54 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: 0.33
• LOG S: -3.46
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4