4-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}piperidine

• ChemBase ID: 116113
• Molecular Formular: C12H21N3
• Molecular Mass: 207.31524
• Monoisotopic Mass: 207.17354769
• SMILES: n1(c(ncc1)C(C)C)CC1CCNCC1
• Canonical SMILES: CC(c1nccn1CC1CCNCC1)C
• InChI: InChI=1S/C12H21N3/c1-10(2)12-14-7-8-15(12)9-11-3-5-13-6-4-11/h7-8,10-11,13H,3-6,9H2,1-2H3
• InChIKey: FUKDOUCEBAOCTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}piperidine
• IUPAC Traditional name: 4-[(2-isopropylimidazol-1-yl)methyl]piperidine
• Synonyms: 4-[(2-isopropyl-1H-imidazol-1-yl)methyl]piperidine dihydrochloride

Database IDs

• PubChem SID: 162107067
• PubChem CID: 56828882

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.653203
• LogD (pH = 7.4): -1.3803749
• Log P: 1.5493977
• Molar Refractivity: 62.526 cm^3
• Polarizability: 24.359543 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.637

Product Information

• Purity: 95%
• Salt Data: 2 HCl