ethyl 1-(5-acetylthiophene-3-carbonyl)-3-benzylpiperidine-3-carboxylate

• ChemBase编号: 479731
• 分子式: C22H25NO4S
• 平均质量: 399.5032
• 单一同位素质量: 399.15042929
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3ccccc3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1csc(c1)C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C22H25NO4S/c1-3-27-21(26)22(13-17-8-5-4-6-9-17)10-7-11-23(15-22)20(25)18-12-19(16(2)24)28-14-18/h4-6,8-9,12,14H,3,7,10-11,13,15H2,1-2H3
• InChIKey: YSWRZIVBPJUSQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763527
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6078742
• LogD (pH = 7.4): 3.6078742
• Log P: 3.6078742
• 摩尔折射率: 109.1651 cm^3
• 极化性: 41.800957 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.65
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5