4-[2-(1H-imidazol-1-yl)ethyl]piperidine

• ChemBase ID: 25049
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: n1cn(cc1)CCC1CCNCC1
• Canonical SMILES: N1CCC(CC1)CCn1cncc1
• InChI: InChI=1S/C10H17N3/c1-4-11-5-2-10(1)3-7-13-8-6-12-9-13/h6,8-11H,1-5,7H2
• InChIKey: PPIJGGILSYOSSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-imidazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 4-[2-(imidazol-1-yl)ethyl]piperidine
• Synonyms: 4-[2-(1H-Imidazol-1-yl)ethyl]piperidine

Database IDs

• MDL Number: MFCD08848193
• PubChem SID: 160988356
• PubChem CID: 13281183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2150283
• LogD (pH = 7.4): -2.2944956
• Log P: 0.5494257
• Molar Refractivity: 53.5619 cm^3
• Polarizability: 20.751013 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false