ethyl 4-[2-(5-acetylthiophen-3-yl)acetyl]piperazine-1-carboxylate

• ChemBase编号: 384800
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: c1(scc(c1)CC(=O)N1CCN(C(=O)OCC)CC1)C(=O)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H20N2O4S/c1-3-21-15(20)17-6-4-16(5-7-17)14(19)9-12-8-13(11(2)18)22-10-12/h8,10H,3-7,9H2,1-2H3
• InChIKey: UEGFZQHEYLAQSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(5-acetylthiophen-3-yl)acetyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(5-acetylthiophen-3-yl)acetyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(5-acetyl-3-thienyl)acetyl]piperazine-1-carboxylate

理论计算性质

Provided by Chembridge

• LOG S: -2.8
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.45

JChem

• 摩尔折射率: 82.9674 cm^3
• 极化性: 31.785418 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7720455
• LogD (pH = 7.4): 0.7720455
• Log P: 0.7720455