3-[(3-methoxypiperidin-1-yl)sulfonyl]-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase ID: 319985
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S(=O)(=O)(N1CC(OC)CCC1)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: COC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCc1ccon1
• InChI: InChI=1S/C17H21N3O5S/c1-24-15-5-3-8-20(12-15)26(22,23)16-6-2-4-13(10-16)17(21)18-11-14-7-9-25-19-14/h2,4,6-7,9-10,15H,3,5,8,11-12H2,1H3,(H,18,21)
• InChIKey: FQSVOCCZYTYPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxypiperidin-1-yl)sulfonyl]-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC Traditional name: 3-(3-methoxypiperidin-1-ylsulfonyl)-N-(1,2-oxazol-3-ylmethyl)benzamide
• Synonyms: N-(isoxazol-3-ylmethyl)-3-[(3-methoxypiperidin-1-yl)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.720568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6900243
• LogD (pH = 7.4): 0.6900243
• Log P: 0.6900245
• Molar Refractivity: 95.7715 cm^3
• Polarizability: 36.977116 Å^3
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.54
• LOG S: -2.43
• Polar Surface Area: 101.74 Å^2
• Rotatable Bonds: 5