3-[2-(4-fluorophenyl)ethyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine

• ChemBase ID: 695821
• Molecular Formular: C23H24FN3O
• Molecular Mass: 377.4545632
• Monoisotopic Mass: 377.19034062
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C23H24FN3O/c24-21-10-8-17(9-11-21)6-7-18-3-2-14-27(16-18)23(28)20-5-1-4-19(15-20)22-25-12-13-26-22/h1,4-5,8-13,15,18H,2-3,6-7,14,16H2,(H,25,26)
• InChIKey: GWDNBDMZPLGUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-fluorophenyl)ethyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-[2-(4-fluorophenyl)ethyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine
• Synonyms: 3-[2-(4-fluorophenyl)ethyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8942068
• LogD (pH = 7.4): 4.530017
• Log P: 4.558521
• Molar Refractivity: 119.1132 cm^3
• Polarizability: 41.56681 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.9
• LOG S: -5.28
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5