2-(2-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-2-yl}ethyl)pyridine

• ChemBase ID: 661950
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: c1(n(ccn1)CC)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: CCn1ccnc1CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C18H26N4/c1-2-21-14-12-20-18(21)15-22-13-6-4-8-17(22)10-9-16-7-3-5-11-19-16/h3,5,7,11-12,14,17H,2,4,6,8-10,13,15H2,1H3
• InChIKey: ITXZGDAFFIFNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-2-yl}ethyl)pyridine
• IUPAC Traditional name: 2-(2-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-2-yl}ethyl)pyridine
• Synonyms: 2-(2-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-2-yl}ethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15669687
• LogD (pH = 7.4): 1.8433248
• Log P: 2.4739027
• Molar Refractivity: 89.7279 cm^3
• Polarizability: 34.905617 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -1.35
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6