ethyl 1-(2,5-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 593905
• Molecular Formular: C22H22F3NO3
• Molecular Mass: 405.4101896
• Monoisotopic Mass: 405.15517823
• SMILES: C(=O)(c1c(ccc(c1)F)F)N1CC(C(=O)OCC)(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(F)ccc1F)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H22F3NO3/c1-2-29-21(28)22(13-15-4-6-16(23)7-5-15)10-3-11-26(14-22)20(27)18-12-17(24)8-9-19(18)25/h4-9,12H,2-3,10-11,13-14H2,1H3
• InChIKey: PVPXDRSBYSLVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,5-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2,5-difluorobenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-(2,5-difluorobenzoyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.565451
• LogD (pH = 7.4): 4.565451
• Log P: 4.565451
• Molar Refractivity: 102.5216 cm^3
• Polarizability: 38.48461 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.79
• LOG S: -4.51
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4