ethyl 1-(5-acetylthiophene-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 817567
• 分子式: C23H27NO4S
• 平均质量: 413.52978
• 单一同位素质量: 413.16607935
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(C(=O)OCC)(CCc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(s1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C23H27NO4S/c1-3-28-22(27)23(14-12-18-8-5-4-6-9-18)13-7-15-24(16-23)21(26)20-11-10-19(29-20)17(2)25/h4-6,8-11H,3,7,12-16H2,1-2H3
• InChIKey: PYVNOWSAAFRZBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5-acetylthiophene-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(5-acetylthiophene-2-carbonyl)-3-(2-phenylethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(5-acetyl-2-thienyl)carbonyl]-3-(2-phenylethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.686652
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.184882
• LogD (pH = 7.4): 4.184882
• Log P: 4.184882
• 摩尔折射率: 113.5502 cm^3
• 极化性: 43.643475 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -3.94
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 6