1-methanesulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 454845
• Molecular Formular: C14H16F3NO3S
• Molecular Mass: 335.3419496
• Monoisotopic Mass: 335.08029904
• SMILES: S(=O)(=O)(N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1)C
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H16F3NO3S/c1-22(20,21)18-8-2-3-11(9-18)13(19)10-4-6-12(7-5-10)14(15,16)17/h4-7,11H,2-3,8-9H2,1H3
• InChIKey: IFVIBRJNSDASDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-methanesulfonyl-3-[4-(trifluoromethyl)benzoyl]piperidine
• Synonyms: [1-(methylsulfonyl)-3-piperidinyl][4-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.20494
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7732083
• LogD (pH = 7.4): 1.7732083
• Log P: 1.7732083
• Molar Refractivity: 75.879 cm^3
• Polarizability: 29.09379 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.79
• LOG S: -3.35
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2