3-(1H-imidazol-2-yl)-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine

• ChemBase ID: 819309
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C20H21N3O2/c1-14-7-8-18(25-14)15-4-2-5-16(12-15)20(24)23-11-3-6-17(13-23)19-21-9-10-22-19/h2,4-5,7-10,12,17H,3,6,11,13H2,1H3,(H,21,22)
• InChIKey: ATOHQIIXQBQASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine
• Synonyms: 3-(1H-imidazol-2-yl)-1-[3-(5-methyl-2-furyl)benzoyl]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: 37.628105 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: 1.91
• LOG S: -3.28
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 3