2-(hydroxymethyl)-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

• ChemBase ID: 397810
• Molecular Formular: C14H17F3N2O3
• Molecular Mass: 318.2915896
• Monoisotopic Mass: 318.11912707
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1c(OC(F)(F)F)cccc1
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C14H17F3N2O3/c15-14(16,17)22-12-7-2-1-6-11(12)18-13(21)19-8-4-3-5-10(19)9-20/h1-2,6-7,10,20H,3-5,8-9H2,(H,18,21)
• InChIKey: KUEYUVPRDDADPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 2-(hydroxymethyl)-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
• Synonyms: 2-(hydroxymethyl)-N-[2-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.678129
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9759052
• LogD (pH = 7.4): 2.9758837
• Log P: 2.9759057
• Molar Refractivity: 70.5659 cm^3
• Polarizability: 27.405426 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.8
• LOG S: -3.06
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4