1-(1-benzofuran-3-carbonyl)-4-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 534064
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)coc2c1cccc2
• Canonical SMILES: O=C(c1coc2c1cccc2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C17H17N3O2/c21-17(14-11-22-15-4-2-1-3-13(14)15)20-9-5-12(6-10-20)16-18-7-8-19-16/h1-4,7-8,11-12H,5-6,9-10H2,(H,18,19)
• InChIKey: WDQRIEQDZVCUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzofuran-3-carbonyl)-4-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(1-benzofuran-3-carbonyl)-4-(1H-imidazol-2-yl)piperidine
• Synonyms: 1-(1-benzofuran-3-ylcarbonyl)-4-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9364028
• LogD (pH = 7.4): 1.6594117
• Log P: 1.7046585
• Molar Refractivity: 82.9626 cm^3
• Polarizability: 32.42926 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.79
• LOG S: -2.03
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2