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

• ChemBase编号: 595890
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methoxybenzyl)-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): -0.6672979
• LogD (pH = 7.4): 1.0750288
• Log P: 1.629565
• 摩尔折射率: 124.4779 cm^3
• 极化性: 43.518562 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: 2.97
• LOG S: -2.06
• 极化表面积: 53.24 Å^2
• 可自由旋转的化学键: 6