1-(oxan-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 844988
• Molecular Formular: C19H25F3N2O2
• Molecular Mass: 370.4092096
• Monoisotopic Mass: 370.18681271
• SMILES: C(c1c(CNC(=O)C2CN(C3CCOCC3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H25F3N2O2/c20-19(21,22)17-6-2-1-4-14(17)12-23-18(25)15-5-3-9-24(13-15)16-7-10-26-11-8-16/h1-2,4,6,15-16H,3,5,7-13H2,(H,23,25)
• InChIKey: ZSQXLIBDCWJIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(oxan-4-yl)-N-{[2-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(tetrahydro-2H-pyran-4-yl)-N-[2-(trifluoromethyl)benzyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0570525
• LogD (pH = 7.4): -0.11829372
• Log P: 2.3994286
• Molar Refractivity: 93.9967 cm^3
• Polarizability: 35.44318 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.81
• LOG S: -5.15
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5