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

• ChemBase ID: 116112
• Molecular Formular: C11H19N3
• Molecular Mass: 193.28866
• Monoisotopic Mass: 193.15789762
• SMILES: n1(c(ncc1)CC)CC1CCNCC1
• Canonical SMILES: CCc1nccn1CC1CCNCC1
• InChI: InChI=1S/C11H19N3/c1-2-11-13-7-8-14(11)9-10-3-5-12-6-4-10/h7-8,10,12H,2-6,9H2,1H3
• InChIKey: AEDQWEJVTQRRII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107016
• PubChem CID: 56828883

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2192557
• LogD (pH = 7.4): -1.9631227
• Log P: 1.0064114
• Molar Refractivity: 57.9515 cm^3
• Polarizability: 22.515806 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.267

Product Information

• Purity: 95%
• Salt Data: 2 HCl