2-{1-[(4-ethoxyphenyl)methyl]-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 819554
• Molecular Formular: C22H30N4O2S
• Molecular Mass: 414.5642
• Monoisotopic Mass: 414.20894722
• SMILES: c12n(c(c(n1)C)CN1CC(N(Cc3ccc(cc3)OCC)CC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C22H30N4O2S/c1-3-28-20-6-4-18(5-7-20)14-25-10-9-24(15-19(25)8-12-27)16-21-17(2)23-22-26(21)11-13-29-22/h4-7,11,13,19,27H,3,8-10,12,14-16H2,1-2H3
• InChIKey: UGAQKBFRAODFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethoxyphenyl)methyl]-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-ethoxyphenyl)methyl]-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl}ethanol
• Synonyms: 2-{1-(4-ethoxybenzyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33298233
• LogD (pH = 7.4): 1.4142733
• Log P: 1.986373
• Molar Refractivity: 129.2265 cm^3
• Polarizability: 45.35868 Å^3
• Polar Surface Area: 53.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.5
• LOG S: -2.66
• Polar Surface Area: 53.24 Å^2
• Rotatable Bonds: 6