ethyl 1-(5-acetylthiophene-3-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 568476
• 分子式: C22H24FNO4S
• 平均质量: 417.4936632
• 单一同位素质量: 417.14100747
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(F)cccc3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1csc(c1)C(=O)C)Cc1ccccc1F
• InChI: InChI=1S/C22H24FNO4S/c1-3-28-21(27)22(12-16-7-4-5-8-18(16)23)9-6-10-24(14-22)20(26)17-11-19(15(2)25)29-13-17/h4-5,7-8,11,13H,3,6,9-10,12,14H2,1-2H3
• InChIKey: UPTKZEIKTRHSNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5-acetylthiophene-3-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(5-acetylthiophene-3-carbonyl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(5-acetyl-3-thienyl)carbonyl]-3-(2-fluorobenzyl)-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): 3.750576
• LogD (pH = 7.4): 3.750576
• Log P: 3.750576
• 摩尔折射率: 109.3815 cm^3
• 极化性: 41.515965 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: 3.83
• LOG S: -4.59
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5