4-cyclohexyl-2-(pyrrolidin-2-yl)-1H-imidazole

• ChemBase ID: 273494
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: n1c([nH]cc1C1CCCCC1)C1NCCC1
• Canonical SMILES: C1CCC(CC1)c1c[nH]c(n1)C1CCCN1
• InChI: InChI=1S/C13H21N3/c1-2-5-10(6-3-1)12-9-15-13(16-12)11-7-4-8-14-11/h9-11,14H,1-8H2,(H,15,16)
• InChIKey: OHXZIRKDRQQGBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclohexyl-2-(pyrrolidin-2-yl)-1H-imidazole
• IUPAC Traditional name: 4-cyclohexyl-2-(pyrrolidin-2-yl)-1H-imidazole
• Synonyms: 4-cyclohexyl-2-(pyrrolidin-2-yl)-1H-imidazole

Database IDs

• MDL Number: MFCD18785491
• PubChem SID: 164329404
• PubChem CID: 43805706

CALCULATED PROPERTIES

• Acid pKa: 13.605966
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.68352306
• LogD (pH = 7.4): 0.7934999
• Log P: 2.3489172
• Molar Refractivity: 64.6678 cm^3
• Polarizability: 25.550886 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.153

Product Information

• Purity: 95%