3-{[2-(hydroxymethyl)piperidin-1-yl]sulfonyl}-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase ID: 659731
• Molecular Formular: C17H21N3O5S
• Molecular Mass: 379.43074
• Monoisotopic Mass: 379.12019179
• SMILES: S(=O)(=O)(N1C(CO)CCCC1)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: OCC1CCCCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1nocc1
• InChI: InChI=1S/C17H21N3O5S/c21-12-15-5-1-2-8-20(15)26(23,24)16-6-3-4-13(10-16)17(22)18-11-14-7-9-25-19-14/h3-4,6-7,9-10,15,21H,1-2,5,8,11-12H2,(H,18,22)
• InChIKey: QFULFAUBSAIGQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.700733
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.49146646
• LogD (pH = 7.4): 0.4914665
• Log P: 0.49146667
• Molar Refractivity: 95.6213 cm^3
• Polarizability: 36.90833 Å^3
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.43
• LOG S: -2.33
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 5