1-(propane-2-sulfonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 403897
• Molecular Formular: C16H20F3NO3S
• Molecular Mass: 363.3951096
• Monoisotopic Mass: 363.11159917
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)C(C)C
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C16H20F3NO3S/c1-11(2)24(22,23)20-8-4-6-13(10-20)15(21)12-5-3-7-14(9-12)16(17,18)19/h3,5,7,9,11,13H,4,6,8,10H2,1-2H3
• InChIKey: KNZVAIUPAMWMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propane-2-sulfonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-(propane-2-sulfonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• Synonyms: [1-(isopropylsulfonyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.10871
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8509696
• LogD (pH = 7.4): 2.8509696
• Log P: 2.8509696
• Molar Refractivity: 85.294 cm^3
• Polarizability: 32.712914 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.63
• LOG S: -4.04
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2