3-(1H-imidazol-2-yl)-1-(3-phenylbenzoyl)piperidine

• ChemBase ID: 526725
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: N1(C(=O)c2cc(c3ccccc3)ccc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ccccc1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C21H21N3O/c25-21(24-13-5-10-19(15-24)20-22-11-12-23-20)18-9-4-8-17(14-18)16-6-2-1-3-7-16/h1-4,6-9,11-12,14,19H,5,10,13,15H2,(H,22,23)
• InChIKey: MWWMWQSBYFHTKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-(3-phenylbenzoyl)piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-(3-phenylbenzoyl)piperidine
• Synonyms: 1-(3-biphenylylcarbonyl)-3-(1H-imidazol-2-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5926485
• LogD (pH = 7.4): 3.3059418
• Log P: 3.3486679
• Molar Refractivity: 99.1037 cm^3
• Polarizability: 39.033863 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.14
• LOG S: -3.44
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3