2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 442554
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ccc(n2ncnc2)cc1)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C20H28N6O2/c1-20(2,3)12-25-9-8-22-19(28)17(25)10-18(27)23-11-15-4-6-16(7-5-15)26-14-21-13-24-26/h4-7,13-14,17H,8-12H2,1-3H3,(H,22,28)(H,23,27)
• InChIKey: KORLBEZBIXYRDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.436148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8174529
• LogD (pH = 7.4): 0.7389807
• Log P: 1.003123
• 摩尔折射率: 108.3615 cm^3
• 极化性: 41.833458 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.57
• LOG S: -1.66
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7