1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase ID: 642567
• Molecular Formular: C18H19F3N2O4S
• Molecular Mass: 416.4146696
• Monoisotopic Mass: 416.10176276
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1c(C)noc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O4S/c1-11-17(12(2)27-22-11)28(25,26)23-9-3-4-14(10-23)16(24)13-5-7-15(8-6-13)18(19,20)21/h5-8,14H,3-4,9-10H2,1-2H3
• InChIKey: CNUICIQSKYRBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC Traditional name: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• Synonyms: {1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.20019
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.583209
• LogD (pH = 7.4): 2.5832112
• Log P: 2.5832112
• Molar Refractivity: 97.2112 cm^3
• Polarizability: 36.387497 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.33
• LOG S: -3.77
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 3