2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase编号: 558151
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1N(CCNC1=O)CC(C)(C)C)CC=C
• InChI: InChI=1S/C17H29N3O2/c1-6-9-19(10-7-2)15(21)12-14-16(22)18-8-11-20(14)13-17(3,4)5/h6-7,14H,1-2,8-13H2,3-5H3,(H,18,22)
• InChIKey: XQXRJDBSCORQKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N,N-bis(prop-2-en-1-yl)acetamide
• 别名: N,N-diallyl-2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.615303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1889986
• LogD (pH = 7.4): 1.3312007
• Log P: 1.5655268
• 摩尔折射率: 89.4352 cm^3
• 极化性: 34.7711 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.03
• LOG S: -0.42
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8