1-(4-azidophenyl)-2-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 235349
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: [N+](=[N-])=Nc1ccc(C(=O)CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N=[N+]=[N-])CN1CCCCC1
• InChI: InChI=1S/C13H16N4O/c14-16-15-12-6-4-11(5-7-12)13(18)10-17-8-2-1-3-9-17/h4-7H,1-3,8-10H2
• InChIKey: XQLKPGNLRIJTDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-azidophenyl)-2-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-azidophenyl)-2-(piperidin-1-yl)ethanone
• Synonyms: 1-(4-azidophenyl)-2-(piperidin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD22196390
• PubChem SID: 164291259
• PubChem CID: 4829278

CALCULATED PROPERTIES

• Acid pKa: 16.956247
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.341649
• LogD (pH = 7.4): 2.4977558
• Log P: 2.6931276
• Molar Refractivity: 72.3194 cm^3
• Polarizability: 26.298204 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.643

Product Information

• Purity: 95%