N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase ID: 780379
• Molecular Formular: C17H22FN3O3S
• Molecular Mass: 367.4382832
• Monoisotopic Mass: 367.1365908
• SMILES: S(=O)(=O)(c1c(onc1C)C)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)NS(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H22FN3O3S/c1-12-17(13(2)24-19-12)25(22,23)20-15-7-5-9-21(11-15)10-14-6-3-4-8-16(14)18/h3-4,6,8,15,20H,5,7,9-11H2,1-2H3
• InChIKey: XHIAACHDHYJFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3,5-dimethyl-4-isoxazolesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.348755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0482497
• LogD (pH = 7.4): 1.7805535
• Log P: 1.8498137
• Molar Refractivity: 94.3551 cm^3
• Polarizability: 36.300026 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -2.52
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4