ethyl 4-(5-acetylthiophene-3-amido)piperidine-1-carboxylate

• ChemBase编号: 687929
• 分子式: C15H20N2O4S
• 平均质量: 324.3953
• 单一同位素质量: 324.11437813
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C15H20N2O4S/c1-3-21-15(20)17-6-4-12(5-7-17)16-14(19)11-8-13(10(2)18)22-9-11/h8-9,12H,3-7H2,1-2H3,(H,16,19)
• InChIKey: NBJQGXZNXQKVKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(5-acetylthiophene-3-amido)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-(5-acetylthiophene-3-amido)piperidine-1-carboxylate
• 别名: ethyl 4-{[(5-acetyl-3-thienyl)carbonyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.235605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74789053
• LogD (pH = 7.4): 0.7478906
• Log P: 0.74789065
• 摩尔折射率: 83.4203 cm^3
• 极化性: 31.593569 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.33
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5