3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine

• ChemBase ID: 624982
• Molecular Formular: C23H23F2N3O
• Molecular Mass: 395.4450264
• Monoisotopic Mass: 395.18091881
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C23H23F2N3O/c24-20-7-2-8-21(25)19(20)10-9-16-4-3-13-28(15-16)23(29)18-6-1-5-17(14-18)22-26-11-12-27-22/h1-2,5-8,11-12,14,16H,3-4,9-10,13,15H2,(H,26,27)
• InChIKey: AIRRGXKFMUKZLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine
• IUPAC Traditional name: 3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(1H-imidazol-2-yl)benzoyl]piperidine
• Synonyms: 3-[2-(2,6-difluorophenyl)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): 4.0369086
• LogD (pH = 7.4): 4.672719
• Log P: 4.7012224
• Molar Refractivity: 119.3296 cm^3
• Polarizability: 41.23688 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: 3.98
• LOG S: -5.48
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5