1-[(2-fluorophenyl)methyl]-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

• ChemBase ID: 569650
• Molecular Formular: C15H16F4N2O2
• Molecular Mass: 332.2933528
• Monoisotopic Mass: 332.11479064
• SMILES: N1(C(=O)CCC(C(=O)NCC(F)(F)F)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCC(F)(F)F
• InChI: InChI=1S/C15H16F4N2O2/c16-12-4-2-1-3-10(12)7-21-8-11(5-6-13(21)22)14(23)20-9-15(17,18)19/h1-4,11H,5-9H2,(H,20,23)
• InChIKey: GXFXQGCLPBAGDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-6-oxo-N-(2,2,2-trifluoroethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.277376
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7062278
• LogD (pH = 7.4): 1.7012266
• Log P: 1.7062922
• Molar Refractivity: 74.8395 cm^3
• Polarizability: 27.771255 Å^3
• Polar Surface Area: 49.41 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: 1.94
• LOG S: -3.31
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4