2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 535807
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)C)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCc1cnn(c1)C
• InChI: InChI=1S/C16H27N5O2/c1-16(2,3)11-21-6-5-17-15(23)13(21)7-14(22)18-8-12-9-19-20(4)10-12/h9-10,13H,5-8,11H2,1-4H3,(H,17,23)(H,18,22)
• InChIKey: ONJCLVDPIZTGEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.998205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7158018
• LogD (pH = 7.4): -0.19961646
• Log P: 0.03168427
• 摩尔折射率: 99.7291 cm^3
• 极化性: 34.227562 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -0.88
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6