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

• ChemBase ID: 552177
• Molecular Formular: C25H26N2O4
• Molecular Mass: 418.48494
• Monoisotopic Mass: 418.18925732
• SMILES: c1(C(=O)N2CC(C(=O)Nc3cc(c4cc(ccc4)C)ccc3)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C25H26N2O4/c1-17-6-3-7-18(14-17)19-8-4-10-21(15-19)26-24(28)20-9-5-13-27(16-20)25(29)22-11-12-23(30-2)31-22/h3-4,6-8,10-12,14-15,20H,5,9,13,16H2,1-2H3,(H,26,28)
• InChIKey: XGXDAYNRKJJVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methoxyfuran-2-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(5-methoxyfuran-2-carbonyl)-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(5-methoxy-2-furoyl)-N-(3'-methyl-3-biphenylyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0870714
• LogD (pH = 7.4): 4.0870714
• Log P: 4.0870714
• Molar Refractivity: 119.7198 cm^3
• Polarizability: 46.370487 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.42
• LOG S: -6.75
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4