2-(1H-imidazol-2-yl)piperidine

• ChemBase ID: 266270
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c1(ncc[nH]1)C1NCCCC1
• Canonical SMILES: C1CCC(NC1)c1ncc[nH]1
• InChI: InChI=1S/C8H13N3/c1-2-4-9-7(3-1)8-10-5-6-11-8/h5-7,9H,1-4H2,(H,10,11)
• InChIKey: GJQDDUPLCDQOHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)piperidine
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)piperidine
• Synonyms: 2-(1H-imidazol-2-yl)piperidine

Database IDs

• MDL Number: MFCD11111761
• PubChem SID: 164322180
• PubChem CID: 42609250

CALCULATED PROPERTIES

• Acid pKa: 12.543251
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7875143
• LogD (pH = 7.4): -0.15332913
• Log P: 0.5486135
• Molar Refractivity: 43.4751 cm^3
• Polarizability: 17.143753 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.322

Product Information

• Purity: 95%