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

• ChemBase编号: 444527
• 分子式: C20H22FNO3S
• 平均质量: 375.4569832
• 单一同位素质量: 375.13044279
• SMILES: C1(CN(C(=O)c2sccc2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccs1)Cc1ccccc1F
• InChI: InChI=1S/C20H22FNO3S/c1-2-25-19(24)20(13-15-7-3-4-8-16(15)21)10-6-11-22(14-20)18(23)17-9-5-12-26-17/h3-5,7-9,12H,2,6,10-11,13-14H2,1H3
• InChIKey: KPIDMVQMWVGWIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-(2-thienylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.192929
• LogD (pH = 7.4): 4.192929
• Log P: 4.192929
• 摩尔折射率: 98.9787 cm^3
• 极化性: 37.7431 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: -4.19
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4