4-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase ID: 10534
• Molecular Formular: C14H15N3O3
• Molecular Mass: 273.2872
• Monoisotopic Mass: 273.11134136
• SMILES: o1c(nc(n1)c1ccc2c(c1)OCO2)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H15N3O3/c1-2-11-12(19-8-18-11)7-10(1)13-16-14(20-17-13)9-3-5-15-6-4-9/h1-2,7,9,15H,3-6,8H2
• InChIKey: WJLRNCOTWSCIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC Traditional name: 4-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidine
• Synonyms: 5-[5-(Piperidin-4-yl)-1,2,4-oxodiazol-3-yl]-1,3-benzodioxole; 3-(1,3-Benzodioxol-5-yl)-5-(piperidin-4-yl)-1,2,4-oxodiazole; 4-[3-(1,3-Benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidine; 5-[5-(Piperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzodioxole

Database IDs

• CAS Number: 849925-04-8; 849925-04-8
• MDL Number: MFCD03426084
• PubChem SID: 160973841
• PubChem CID: 2761151

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2537519
• LogD (pH = 7.4): -0.24119268
• Log P: 2.0603075
• Molar Refractivity: 82.7244 cm^3
• Polarizability: 28.123716 Å^3
• Polar Surface Area: 69.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-96°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false