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

• ChemBase ID: 646609
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C22H34N4O2/c1-5-22-23-17(3)20(24-22)15-25-9-10-26(19(14-25)8-11-27)13-18-6-7-21(28-4)16(2)12-18/h6-7,12,19,27H,5,8-11,13-15H2,1-4H3,(H,23,24)
• InChIKey: BQJGSMKTNGAARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4485445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3843817
• LogD (pH = 7.4): 1.2363251
• Log P: 2.028112
• Molar Refractivity: 114.0871 cm^3
• Polarizability: 44.062855 Å^3
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.04
• LOG S: -2.69
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 6