2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-(3-methylpentan-3-yl)acetamide

• ChemBase编号: 782430
• 分子式: C17H33N3O2
• 平均质量: 311.46282
• 单一同位素质量: 311.25727731
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NC(CC)(CC)C
• Canonical SMILES: CCC(NC(=O)CC1N(CCNC1=O)CCC(C)C)(CC)C
• InChI: InChI=1S/C17H33N3O2/c1-6-17(5,7-2)19-15(21)12-14-16(22)18-9-11-20(14)10-8-13(3)4/h13-14H,6-12H2,1-5H3,(H,18,22)(H,19,21)
• InChIKey: ZMHAAERQHNJWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-(3-methylpentan-3-yl)acetamide
• IUPAC传统名: 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-(3-methylpentan-3-yl)acetamide
• 别名: N-(1-ethyl-1-methylpropyl)-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.664314
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.18630768
• LogD (pH = 7.4): 1.7211488
• Log P: 1.9669696
• 摩尔折射率: 89.3466 cm^3
• 极化性: 35.254284 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.1
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8