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

• ChemBase编号: 404765
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(n2ncnc2)cccc1)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCc1ccccc1n1cncn1)C
• InChI: InChI=1S/C19H26N6O2/c1-14(2)11-24-8-7-21-19(27)17(24)9-18(26)22-10-15-5-3-4-6-16(15)25-13-20-12-23-25/h3-6,12-14,17H,7-11H2,1-2H3,(H,21,27)(H,22,26)
• InChIKey: IYIWHQQEMUIPOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.097273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2983983
• LogD (pH = 7.4): 0.30902147
• Log P: 0.62512225
• 摩尔折射率: 103.9634 cm^3
• 极化性: 39.995132 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: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.2
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7