ethyl 3-[(4-fluorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 651106
• 分子式: C20H22FNO3S
• 平均质量: 375.4569832
• 单一同位素质量: 375.13044279
• SMILES: C1(CN(C(=O)c2cscc2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cscc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FNO3S/c1-2-25-19(24)20(12-15-4-6-17(21)7-5-15)9-3-10-22(14-20)18(23)16-8-11-26-13-16/h4-8,11,13H,2-3,9-10,12,14H2,1H3
• InChIKey: NRIIFKPRAKJOQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-(thiophene-3-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-(3-thienylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.060489
• LogD (pH = 7.4): 4.060489
• Log P: 4.060489
• 摩尔折射率: 99.1946 cm^3
• 极化性: 37.73783 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -3.92
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4