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

• ChemBase ID: 735591
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: N1(C(=O)c2cc(Oc3ccccc3)ccc2)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)Oc1ccccc1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C21H21N3O2/c25-21(24-13-5-7-17(15-24)20-22-11-12-23-20)16-6-4-10-19(14-16)26-18-8-2-1-3-9-18/h1-4,6,8-12,14,17H,5,7,13,15H2,(H,22,23)
• InChIKey: XWIATFINYPKAGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4457104
• LogD (pH = 7.4): 3.1590035
• Log P: 3.2017298
• Molar Refractivity: 100.2083 cm^3
• Polarizability: 38.372826 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.77
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4