ethyl 1-(2,6-difluorobenzoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 314846
• Molecular Formular: C22H21F4NO3
• Molecular Mass: 423.4006528
• Monoisotopic Mass: 423.14575642
• SMILES: C1(CN(C(=O)c2c(F)cccc2F)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1c(F)cccc1F)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H21F4NO3/c1-2-30-21(29)22(12-14-7-8-15(23)11-18(14)26)9-4-10-27(13-22)20(28)19-16(24)5-3-6-17(19)25/h3,5-8,11H,2,4,9-10,12-13H2,1H3
• InChIKey: OMJLWWVZMHVYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,6-difluorobenzoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2,6-difluorobenzoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-(2,6-difluorobenzoyl)-3-(2,4-difluorobenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7081532
• LogD (pH = 7.4): 4.7081532
• Log P: 4.7081532
• Molar Refractivity: 102.738 cm^3
• Polarizability: 38.271294 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: 4.93
• LOG S: -5.57
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4