3-(1H-imidazol-2-yl)-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidine

• ChemBase ID: 686685
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C20H21N3O2/c1-14-12-17(18(25-14)15-6-3-2-4-7-15)20(24)23-11-5-8-16(13-23)19-21-9-10-22-19/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,21,22)
• InChIKey: CBWHFRZZXJMUBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidine
• Synonyms: 3-(1H-imidazol-2-yl)-1-(5-methyl-2-phenyl-3-furoyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8524566
• LogD (pH = 7.4): 2.5657496
• Log P: 2.608476
• Molar Refractivity: 96.6443 cm^3
• Polarizability: 37.63746 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.57
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3