1-(2,6-difluoro-3-methoxybenzoyl)-3-(3-fluorophenoxymethyl)piperidine

• ChemBase ID: 855473
• Molecular Formular: C20H20F3NO3
• Molecular Mass: 379.3729096
• Monoisotopic Mass: 379.13952817
• SMILES: c1(C(=O)N2CC(COc3cc(F)ccc3)CCC2)c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)C(=O)N1CCCC(C1)COc1cccc(c1)F)F
• InChI: InChI=1S/C20H20F3NO3/c1-26-17-8-7-16(22)18(19(17)23)20(25)24-9-3-4-13(11-24)12-27-15-6-2-5-14(21)10-15/h2,5-8,10,13H,3-4,9,11-12H2,1H3
• InChIKey: WHFOZRJWLHNWGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluoro-3-methoxybenzoyl)-3-(3-fluorophenoxymethyl)piperidine
• IUPAC Traditional name: 1-(2,6-difluoro-3-methoxybenzoyl)-3-(3-fluorophenoxymethyl)piperidine
• Synonyms: 1-(2,6-difluoro-3-methoxybenzoyl)-3-[(3-fluorophenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6960413
• LogD (pH = 7.4): 3.6960416
• Log P: 3.6960416
• Molar Refractivity: 94.7456 cm^3
• Polarizability: 35.41756 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -4.49
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5