1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine

• ChemBase ID: 243056
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1c(onc1Cc1cnccc1)C1(N)CCCCC1
• Canonical SMILES: NC1(CCCCC1)c1onc(n1)Cc1cccnc1
• InChI: InChI=1S/C14H18N4O/c15-14(6-2-1-3-7-14)13-17-12(18-19-13)9-11-5-4-8-16-10-11/h4-5,8,10H,1-3,6-7,9,15H2
• InChIKey: CJJBWNDHRGJNQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17354948
• PubChem SID: 164298966
• PubChem CID: 55087183

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4345819
• LogD (pH = 7.4): 1.404759
• Log P: 1.9061574
• Molar Refractivity: 72.7179 cm^3
• Polarizability: 27.739183 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.807

Product Information

• Purity: 95%