N-[3-(4-fluorophenyl)phenyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 481780
• 分子式: C24H23FN2O4
• 平均质量: 422.4488232
• 单一同位素质量: 422.16418545
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4ccc(cc4)F)ccc3)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C24H23FN2O4/c1-30-22-12-11-21(31-22)24(29)27-13-3-5-18(15-27)23(28)26-20-6-2-4-17(14-20)16-7-9-19(25)10-8-16/h2,4,6-12,14,18H,3,5,13,15H2,1H3,(H,26,28)
• InChIKey: MVSWOSALLWQRSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)phenyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)phenyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-3-carboxamide
• 别名: N-(4'-fluoro-3-biphenylyl)-1-(5-methoxy-2-furoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.835078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.716352
• LogD (pH = 7.4): 3.7163517
• Log P: 3.716352
• 摩尔折射率: 114.895 cm^3
• 极化性: 44.26818 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.55
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 4