N-[4-(3-fluorophenyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 776643
• 分子式: C23H21FN2O2S
• 平均质量: 408.4884432
• 单一同位素质量: 408.13077714
• SMILES: N1(C(=O)c2sccc2)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cccs1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H21FN2O2S/c24-19-6-1-4-17(14-19)16-8-10-20(11-9-16)25-22(27)18-5-2-12-26(15-18)23(28)21-7-3-13-29-21/h1,3-4,6-11,13-14,18H,2,5,12,15H2,(H,25,27)
• InChIKey: CXPVMFKKUKOFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-(2-thienylcarbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.918208
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.637367
• LogD (pH = 7.4): 4.637367
• Log P: 4.637367
• 摩尔折射率: 113.6775 cm^3
• 极化性: 43.53185 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.49
• LOG S: -6.65
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4