2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(prop-2-en-1-yl)-N-(prop-2-yn-1-yl)acetamide

• ChemBase编号: 560519
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1N(CCCc2ccccc2)CCNC1=O)CC#C
• InChI: InChI=1S/C21H27N3O2/c1-3-13-24(14-4-2)20(25)17-19-21(26)22-12-16-23(19)15-8-11-18-9-6-5-7-10-18/h1,4-7,9-10,19H,2,8,11-17H2,(H,22,26)
• InChIKey: MUVUSQYBORBBBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.30036503
• LogD (pH = 7.4): 1.7241213
• Log P: 1.897759
• 摩尔折射率: 103.679 cm^3
• 极化性: 39.7523 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -1.88
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 10