2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylacetamide

• ChemBase编号: 445833
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: c1(n(cnn1)CC)CN(C(=O)CC1N(CC(C)(C)C)CCNC1=O)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)CC1N(CCNC1=O)CC(C)(C)C)C
• InChI: InChI=1S/C17H30N6O2/c1-6-22-12-19-20-14(22)10-21(5)15(24)9-13-16(25)18-7-8-23(13)11-17(2,3)4/h12-13H,6-11H2,1-5H3,(H,18,25)
• InChIKey: SKAFNMSWQIAWFY-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-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.013665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3366148
• LogD (pH = 7.4): -0.8253836
• Log P: -0.5977709
• 摩尔折射率: 97.8657 cm^3
• 极化性: 37.050175 Å^3
• 极化表面积: 83.36 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: 1
• Log P: -0.79
• LOG S: -2.39
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 7