1-(2,5-dimethylfuran-3-carbonyl)-4-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 523161
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCC(CC1)c1ncc[nH]1)C
• InChI: InChI=1S/C15H19N3O2/c1-10-9-13(11(2)20-10)15(19)18-7-3-12(4-8-18)14-16-5-6-17-14/h5-6,9,12H,3-4,7-8H2,1-2H3,(H,16,17)
• InChIKey: XTWGHRGJVMCUGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylfuran-3-carbonyl)-4-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 1-(2,5-dimethylfuran-3-carbonyl)-4-(1H-imidazol-2-yl)piperidine
• Synonyms: 1-(2,5-dimethyl-3-furoyl)-4-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.896138
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3166475
• LogD (pH = 7.4): 1.0396564
• Log P: 1.0849032
• Molar Refractivity: 76.9343 cm^3
• Polarizability: 28.46934 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: 1.06
• LOG S: -2.1
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2