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

• ChemBase编号: 561917
• 分子式: C23H32N4O2S
• 平均质量: 428.59078
• 单一同位素质量: 428.22459728
• SMILES: c12n(c(c(n1)C)CN1CC(N(Cc3c(c(c(cc3)OC)C)C)CC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C23H32N4O2S/c1-16-17(2)22(29-4)6-5-19(16)13-26-9-8-25(14-20(26)7-11-28)15-21-18(3)24-23-27(21)10-12-30-23/h5-6,10,12,20,28H,7-9,11,13-15H2,1-4H3
• InChIKey: CMSPPSKWMRXONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-2,3-dimethylbenzyl)-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06582606
• LogD (pH = 7.4): 1.8487523
• Log P: 2.6564078
• 摩尔折射率: 134.5603 cm^3
• 极化性: 47.046894 Å^3
• 极化表面积: 53.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.87
• LOG S: -2.73
• 极化表面积: 53.24 Å^2
• 可自由旋转的化学键: 6