1-(ethanesulfonyl)-4-[5-(piperidin-2-yl)-1,3,4-oxadiazol-2-yl]piperidine

• ChemBase ID: 62535
• Molecular Formular: C14H24N4O3S
• Molecular Mass: 328.43036
• Monoisotopic Mass: 328.15691165
• SMILES: S(=O)(=O)(N1CCC(c2oc(nn2)C2NCCCC2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)c1nnc(o1)C1CCCCN1
• InChI: InChI=1S/C14H24N4O3S/c1-2-22(19,20)18-9-6-11(7-10-18)13-16-17-14(21-13)12-5-3-4-8-15-12/h11-12,15H,2-10H2,1H3
• InChIKey: KKWNZTJMEBZZQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-4-[5-(piperidin-2-yl)-1,3,4-oxadiazol-2-yl]piperidine
• IUPAC Traditional name: 1-(ethanesulfonyl)-4-[5-(piperidin-2-yl)-1,3,4-oxadiazol-2-yl]piperidine
• Synonyms: 1-Ethanesulfonyl-4-(5-piperidin-2-yl-[1,3,4]oxadiazol-2-yl)-piperidine

Database IDs

• MDL Number: MFCD21606002
• PubChem SID: 162028274
• PubChem CID: 66509296

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1323814
• LogD (pH = 7.4): -0.6944743
• Log P: -0.51085585
• Molar Refractivity: 84.3575 cm^3
• Polarizability: 32.988327 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false