ethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 428321
• 分子式: C21H24FNO3S
• 平均质量: 389.4835632
• 单一同位素质量: 389.14609285
• SMILES: C1(CN(C(=O)c2sc(cc2)C)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(s1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO3S/c1-3-26-20(25)21(13-16-6-8-17(22)9-7-16)11-4-12-23(14-21)19(24)18-10-5-15(2)27-18/h5-10H,3-4,11-14H2,1-2H3
• InChIKey: KRYYFQQQDGPTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(4-fluorophenyl)methyl]-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(4-fluorobenzyl)-1-[(5-methyl-2-thienyl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.8387895
• LogD (pH = 7.4): 4.8387895
• Log P: 4.8387895
• 摩尔折射率: 104.035 cm^3
• 极化性: 39.497894 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: 4.68
• LOG S: -4.98
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4