2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 723597
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(C1C(=O)NCCN1CCC(C)C)C(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1N(CCNC1=O)CCC(C)C)CC#C
• InChI: InChI=1S/C17H27N3O2/c1-5-9-20(10-6-2)16(21)13-15-17(22)18-8-12-19(15)11-7-14(3)4/h1,6,14-15H,2,7-13H2,3-4H3,(H,18,22)
• InChIKey: SZCIHJWKDXADNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide
• IUPAC传统名: 2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide
• 别名: N-allyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]-N-2-propyn-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 14.447628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.86402184
• LogD (pH = 7.4): 0.7393975
• Log P: 1.0509741
• 摩尔折射率: 88.1326 cm^3
• 极化性: 33.91627 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: 2.98
• LOG S: -0.88
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8