3-[2-(2-cyclohexyl-1H-imidazol-1-yl)ethyl]pyridine

• ChemBase ID: 785962
• Molecular Formular: C16H21N3
• Molecular Mass: 255.35804
• Monoisotopic Mass: 255.17354769
• SMILES: c1(n(ccn1)CCc1cnccc1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1nccn1CCc1cccnc1
• InChI: InChI=1S/C16H21N3/c1-2-6-15(7-3-1)16-18-10-12-19(16)11-8-14-5-4-9-17-13-14/h4-5,9-10,12-13,15H,1-3,6-8,11H2
• InChIKey: DPYNGTCZGXQCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-cyclohexyl-1H-imidazol-1-yl)ethyl]pyridine
• IUPAC Traditional name: 3-[2-(2-cyclohexylimidazol-1-yl)ethyl]pyridine
• Synonyms: 3-[2-(2-cyclohexyl-1H-imidazol-1-yl)ethyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9020582
• LogD (pH = 7.4): 2.963482
• Log P: 3.1104808
• Molar Refractivity: 76.7631 cm^3
• Polarizability: 29.6131 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.63
• LOG S: -2.01
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4