1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine

• ChemBase ID: 271345
• Molecular Formular: C9H16N4O
• Molecular Mass: 196.24954
• Monoisotopic Mass: 196.13241115
• SMILES: n1c(noc1C)CN1CC(N)CCC1
• Canonical SMILES: NC1CCCN(C1)Cc1noc(n1)C
• InChI: InChI=1S/C9H16N4O/c1-7-11-9(12-14-7)6-13-4-2-3-8(10)5-13/h8H,2-6,10H2,1H3
• InChIKey: KMPWQEFTHIBTNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14617878
• PubChem SID: 164327255
• PubChem CID: 54592601

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1371787
• LogD (pH = 7.4): -2.1474664
• Log P: 0.040797863
• Molar Refractivity: 54.3292 cm^3
• Polarizability: 20.58882 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.387

Product Information

• Purity: 95%