methyl 2-[2-oxo-4-(thiophene-3-carbonyl)piperazin-1-yl]acetate

• ChemBase编号: 318726
• 分子式: C12H14N2O4S
• 平均质量: 282.31556
• 单一同位素质量: 282.06742794
• SMILES: N1(C(=O)c2cscc2)CC(=O)N(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CN1CCN(CC1=O)C(=O)c1ccsc1
• InChI: InChI=1S/C12H14N2O4S/c1-18-11(16)7-13-3-4-14(6-10(13)15)12(17)9-2-5-19-8-9/h2,5,8H,3-4,6-7H2,1H3
• InChIKey: LFUKEWSYVPGFNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-oxo-4-(thiophene-3-carbonyl)piperazin-1-yl]acetate
• IUPAC传统名: methyl 2-[2-oxo-4-(thiophene-3-carbonyl)piperazin-1-yl]acetate
• 别名: methyl [2-oxo-4-(3-thienylcarbonyl)-1-piperazinyl]acetate

理论计算性质

JChem

• Acid pKa: 18.34829
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.37757456
• LogD (pH = 7.4): -0.37757456
• Log P: -0.37757456
• 摩尔折射率: 68.6205 cm^3
• 极化性: 26.130825 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: 1.39
• LOG S: -0.27
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3