ethyl 4-(5-acetylthiophene-3-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 597938
• 分子式: C14H18N2O4S
• 平均质量: 310.36872
• 单一同位素质量: 310.09872807
• SMILES: c1(C(=O)N2CCN(C(=O)OCC)CC2)cc(sc1)C(=O)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C14H18N2O4S/c1-3-20-14(19)16-6-4-15(5-7-16)13(18)11-8-12(10(2)17)21-9-11/h8-9H,3-7H2,1-2H3
• InChIKey: UAPJNSCOYKONLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763478
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79188013
• LogD (pH = 7.4): 0.79188013
• Log P: 0.79188013
• 摩尔折射率: 78.916 cm^3
• 极化性: 29.769182 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.11
• LOG S: -2.87
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4