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

• ChemBase ID: 595890
• Molecular Formular: C21H28N4O2S
• Molecular Mass: 400.53762
• Monoisotopic Mass: 400.19329716
• SMILES: c12n(c(c(n1)C)CN1CC(N(Cc3cc(OC)ccc3)CC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C21H28N4O2S/c1-16-20(25-9-11-28-21(25)22-16)15-23-7-8-24(18(14-23)6-10-26)13-17-4-3-5-19(12-17)27-2/h3-5,9,11-12,18,26H,6-8,10,13-15H2,1-2H3
• InChIKey: SZPLOCUNWGWUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methoxyphenyl)methyl]-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3-methoxyphenyl)methyl]-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl}ethanol
• Synonyms: 2-{1-(3-methoxybenzyl)-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): -0.6672979
• LogD (pH = 7.4): 1.0750288
• Log P: 1.629565
• Molar Refractivity: 124.4779 cm^3
• Polarizability: 43.518562 Å^3
• Polar Surface Area: 53.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.97
• LOG S: -2.06
• Polar Surface Area: 53.24 Å^2
• Rotatable Bonds: 6