3-(1H-imidazol-2-yl)-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidine

• ChemBase ID: 845828
• Molecular Formular: C17H17F4N3O2
• Molecular Mass: 371.3293928
• Monoisotopic Mass: 371.12568968
• SMILES: C(=O)(N1CC(c2ncc[nH]2)CCC1)c1c(OC(C(F)F)(F)F)cccc1
• Canonical SMILES: FC(C(Oc1ccccc1C(=O)N1CCCC(C1)c1ncc[nH]1)(F)F)F
• InChI: InChI=1S/C17H17F4N3O2/c18-16(19)17(20,21)26-13-6-2-1-5-12(13)15(25)24-9-3-4-11(10-24)14-22-7-8-23-14/h1-2,5-8,11,16H,3-4,9-10H2,(H,22,23)
• InChIKey: XJDIBHCXFGSMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidine
• Synonyms: 3-(1H-imidazol-2-yl)-1-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1022265
• LogD (pH = 7.4): 2.8155196
• Log P: 2.8582458
• Molar Refractivity: 85.5562 cm^3
• Polarizability: 31.599491 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -3.55
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5