1-{2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 232082
• Molecular Formular: C16H17N3O4S
• Molecular Mass: 347.38888
• Monoisotopic Mass: 347.09397704
• SMILES: o1c(nnc1SCC(=O)N1CCC(C(=O)O)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)CSc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C16H17N3O4S/c20-13(19-8-6-12(7-9-19)15(21)22)10-24-16-18-17-14(23-16)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,21,22)
• InChIKey: KEHBRYUBDOXNGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}piperidine-4-carboxylic acid
• Synonyms: 1-[2-(5-Phenyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetyl]-piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD03988935
• PubChem SID: 164287992
• PubChem CID: 2436027

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.1501503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19388
• LogD (pH = 7.4): -1.8946551
• Log P: 1.1720926
• Molar Refractivity: 100.5471 cm^3
• Polarizability: 34.587746 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): -0.246

Product Information

• Purity: 95%