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

• ChemBase编号: 325156
• 分子式: C24H23FN2O3
• 平均质量: 406.4494232
• 单一同位素质量: 406.16927083
• SMILES: c1(C(=O)N2CC(C(=O)Nc3ccc(c4cc(F)ccc4)cc3)CCC2)c(occ1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccoc1C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C24H23FN2O3/c1-16-22(11-13-30-16)24(29)27-12-3-5-19(15-27)23(28)26-21-9-7-17(8-10-21)18-4-2-6-20(25)14-18/h2,4,6-11,13-14,19H,3,5,12,15H2,1H3,(H,26,28)
• InChIKey: RTACVGJHSRIAHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-(2-methylfuran-3-carbonyl)piperidine-3-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-(2-methyl-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): 4.0642924
• LogD (pH = 7.4): 4.0642924
• Log P: 4.0642924
• 摩尔折射率: 114.4507 cm^3
• 极化性: 43.49921 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: 4.39
• LOG S: -6.18
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4