2-(cyclopentylmethyl)-4-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole

• ChemBase ID: 507902
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1c[nH]c(n1)CC1CCCC1)OC
• InChI: InChI=1S/C22H31N3O2/c1-26-19-7-8-21(27-2)20(12-19)17-9-10-25(14-17)15-18-13-23-22(24-18)11-16-5-3-4-6-16/h7-8,12-13,16-17H,3-6,9-11,14-15H2,1-2H3,(H,23,24)
• InChIKey: QDEHGGUWUZQFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopentylmethyl)-4-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole
• IUPAC Traditional name: 2-(cyclopentylmethyl)-4-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole
• Synonyms: 2-(cyclopentylmethyl)-4-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]methyl}-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.259263
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2500306
• LogD (pH = 7.4): 2.892709
• Log P: 3.447476
• Molar Refractivity: 107.6843 cm^3
• Polarizability: 41.94023 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -3.34
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 7