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

• ChemBase ID: 707687
• Molecular Formular: C15H19F3N2O3S
• Molecular Mass: 364.3831696
• Monoisotopic Mass: 364.10684814
• SMILES: C(=O)(N1CC(CS(=O)(=O)C)CCC1)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCCC(C1)CS(=O)(=O)C)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O3S/c1-24(22,23)10-11-4-3-7-20(9-11)14(21)19-13-6-2-5-12(8-13)15(16,17)18/h2,5-6,8,11H,3-4,7,9-10H2,1H3,(H,19,21)
• InChIKey: MBUDJXXVYXADSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-(methanesulfonylmethyl)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• Synonyms: 3-[(methylsulfonyl)methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.169282
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3926228
• LogD (pH = 7.4): 1.3926221
• Log P: 1.3926228
• Molar Refractivity: 85.997 cm^3
• Polarizability: 32.079697 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -3.29
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4