N-(1-methanesulfonylpiperidin-4-yl)-2,1-benzoxazole-3-carboxamide

• ChemBase ID: 862781
• Molecular Formular: C14H17N3O4S
• Molecular Mass: 323.36748
• Monoisotopic Mass: 323.09397704
• SMILES: c1(c2c(no1)cccc2)C(=O)NC1CCN(S(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1onc2c1cccc2)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H17N3O4S/c1-22(19,20)17-8-6-10(7-9-17)15-14(18)13-11-4-2-3-5-12(11)16-21-13/h2-5,10H,6-9H2,1H3,(H,15,18)
• InChIKey: UDQJKLJOJJEJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methanesulfonylpiperidin-4-yl)-2,1-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-(1-methanesulfonylpiperidin-4-yl)-2,1-benzoxazole-3-carboxamide
• Synonyms: N-[1-(methylsulfonyl)piperidin-4-yl]-2,1-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.466205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54382503
• LogD (pH = 7.4): -0.54382825
• Log P: -0.543825
• Molar Refractivity: 80.7541 cm^3
• Polarizability: 32.36185 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -3.09
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 2