5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-imidazole

• ChemBase ID: 323843
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: N1(C(c2c(OC)cccc2)CCC1)Cc1n(cnc1)C
• Canonical SMILES: COc1ccccc1C1CCCN1Cc1cncn1C
• InChI: InChI=1S/C16H21N3O/c1-18-12-17-10-13(18)11-19-9-5-7-15(19)14-6-3-4-8-16(14)20-2/h3-4,6,8,10,12,15H,5,7,9,11H2,1-2H3
• InChIKey: YSWYUFQZHFGOLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-imidazole
• IUPAC Traditional name: 5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1-methylimidazole
• Synonyms: 5-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-1-methyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18169966
• LogD (pH = 7.4): 1.3726742
• Log P: 1.9722161
• Molar Refractivity: 80.6167 cm^3
• Polarizability: 31.018414 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.11
• LOG S: -1.12
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4