2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 787584
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C22H34N4O/c1-3-22-23-18(2)21(24-22)17-25-13-14-26(20(16-25)11-15-27)12-7-10-19-8-5-4-6-9-19/h4-6,8-9,20,27H,3,7,10-17H2,1-2H3,(H,23,24)
• InChIKey: PVSLCWYTRDANLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-(3-phenylpropyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6305237
• LogD (pH = 7.4): 0.9983307
• Log P: 2.4055917
• Molar Refractivity: 111.9387 cm^3
• Polarizability: 43.403797 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.32
• LOG S: -3.08
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 8