2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 587934
• Molecular Formular: C15H19F3N2O2
• Molecular Mass: 316.3187696
• Monoisotopic Mass: 316.13986252
• SMILES: C(=O)(N1C(COC)CCCC1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCC1CCCCN1C(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c1-22-10-13-7-2-3-8-20(13)14(21)19-12-6-4-5-11(9-12)15(16,17)18/h4-6,9,13H,2-3,7-8,10H2,1H3,(H,19,21)
• InChIKey: KBBWQSLWIWYUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• Synonyms: 2-(methoxymethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.135409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.065769
• LogD (pH = 7.4): 3.0657682
• Log P: 3.065769
• Molar Refractivity: 78.2205 cm^3
• Polarizability: 28.504246 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.89
• LOG S: -3.98
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4