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

• ChemBase ID: 552320
• Molecular Formular: C22H30N4O3S
• Molecular Mass: 430.5636
• Monoisotopic Mass: 430.20386184
• SMILES: c12n(c(c(n1)C)CN1CC(N(Cc3cc(cc(c3)OC)OC)CC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C22H30N4O3S/c1-16-21(26-7-9-30-22(26)23-16)15-24-5-6-25(18(14-24)4-8-27)13-17-10-19(28-2)12-20(11-17)29-3/h7,9-12,18,27H,4-6,8,13-15H2,1-3H3
• InChIKey: WZUWOICHJOJLMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5767822
• LogD (pH = 7.4): 1.088412
• Log P: 1.4718938
• Molar Refractivity: 130.9411 cm^3
• Polarizability: 46.04507 Å^3
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.06
• LOG S: -2.11
• Polar Surface Area: 62.47 Å^2
• Rotatable Bonds: 6