4-(1H-imidazol-1-yl)piperidine

• ChemBase ID: 266333
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: n1(cncc1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)n1cncc1
• InChI: InChI=1S/C8H13N3/c1-3-9-4-2-8(1)11-6-5-10-7-11/h5-9H,1-4H2
• InChIKey: WVBVSEUWCRPAPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)piperidine
• IUPAC Traditional name: 4-(imidazol-1-yl)piperidine
• Synonyms: 4-(1H-imidazol-1-yl)piperidine

Database IDs

• CAS Number: 147081-85-4
• MDL Number: MFCD09834721
• PubChem SID: 164322243
• PubChem CID: 15789922

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.031646
• LogD (pH = 7.4): -2.9549487
• Log P: -0.27778995
• Molar Refractivity: 44.0659 cm^3
• Polarizability: 17.064594 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): -0.401

Product Information

• Purity: 95%; 97%