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

• ChemBase编号: 449294
• 分子式: C23H21FN2O3
• 平均质量: 392.4228432
• 单一同位素质量: 392.15362076
• SMILES: N1(C(=O)c2cocc2)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cocc1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H21FN2O3/c24-20-5-1-3-17(13-20)16-6-8-21(9-7-16)25-22(27)18-4-2-11-26(14-18)23(28)19-10-12-29-15-19/h1,3,5-10,12-13,15,18H,2,4,11,14H2,(H,25,27)
• InChIKey: DATPJPPILXRQGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-(furan-3-carbonyl)piperidine-3-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-(3-furoyl)-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): 3.864731
• LogD (pH = 7.4): 3.8647308
• Log P: 3.864731
• 摩尔折射率: 109.301 cm^3
• 极化性: 41.734016 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.89
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4