2-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole

• ChemBase ID: 611506
• Molecular Formular: C15H19N3O
• Molecular Mass: 257.33086
• Monoisotopic Mass: 257.15281224
• SMILES: N1(C(c2c(OC)cccc2)CCC1)Cc1ncc[nH]1
• Canonical SMILES: COc1ccccc1C1CCCN1Cc1ncc[nH]1
• InChI: InChI=1S/C15H19N3O/c1-19-14-7-3-2-5-12(14)13-6-4-10-18(13)11-15-16-8-9-17-15/h2-3,5,7-9,13H,4,6,10-11H2,1H3,(H,16,17)
• InChIKey: DTUUTWMEBQKVLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole
• IUPAC Traditional name: 2-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole
• Synonyms: 2-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617974
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5230659
• LogD (pH = 7.4): 1.7536924
• Log P: 1.9017054
• Molar Refractivity: 75.1695 cm^3
• Polarizability: 29.257595 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -1.59
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4