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

• ChemBase ID: 465193
• Molecular Formular: C17H18N4O4S
• Molecular Mass: 374.41422
• Monoisotopic Mass: 374.10487608
• SMILES: S(=O)(=O)(N1CC(C#N)CCC1)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: N#CC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCc1ccon1
• InChI: InChI=1S/C17H18N4O4S/c18-10-13-3-2-7-21(12-13)26(23,24)16-5-1-4-14(9-16)17(22)19-11-15-6-8-25-20-15/h1,4-6,8-9,13H,2-3,7,11-12H2,(H,19,22)
• InChIKey: CWUYHAQCNXDGAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.72076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.55840224
• LogD (pH = 7.4): 0.55840224
• Log P: 0.5584025
• Molar Refractivity: 94.724 cm^3
• Polarizability: 36.13097 Å^3
• Polar Surface Area: 116.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.39
• LOG S: -2.53
• Polar Surface Area: 116.3 Å^2
• Rotatable Bonds: 4