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

• ChemBase编号: 473299
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: c1(n(cnn1)CCC)CNC(=O)CC1N(CC(C)(C)C)CCNC1=O
• Canonical SMILES: CCCn1cnnc1CNC(=O)CC1N(CCNC1=O)CC(C)(C)C
• InChI: InChI=1S/C17H30N6O2/c1-5-7-23-12-20-21-14(23)10-19-15(24)9-13-16(25)18-6-8-22(13)11-17(2,3)4/h12-13H,5-11H2,1-4H3,(H,18,25)(H,19,24)
• InChIKey: XVAHYAZHPCVNCK-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-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.43013
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0376606
• LogD (pH = 7.4): -0.5264979
• Log P: -0.2989246
• 摩尔折射率: 97.493 cm^3
• 极化性: 37.050175 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.91
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 8