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

• ChemBase编号: 775161
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(CC#C)CC=C
• Canonical SMILES: C=CCN(C(=O)CC1N(CCNC1=O)CCc1ccccc1)CC#C
• InChI: InChI=1S/C20H25N3O2/c1-3-12-23(13-4-2)19(24)16-18-20(25)21-11-15-22(18)14-10-17-8-6-5-7-9-17/h1,4-9,18H,2,10-16H2,(H,21,25)
• InChIKey: SMQJOFJPGPMKDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.367883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.063610055
• LogD (pH = 7.4): 1.3397962
• Log P: 1.4531903
• 摩尔折射率: 99.078 cm^3
• 极化性: 37.908943 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: -1.34
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9