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

• ChemBase编号: 794784
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c12n(c(c(n1)C)CN1CC(N(Cc3c(C)cccc3)CC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C21H28N4OS/c1-16-5-3-4-6-18(16)13-24-9-8-23(14-19(24)7-11-26)15-20-17(2)22-21-25(20)10-12-27-21/h3-6,10,12,19,26H,7-9,11,13-15H2,1-2H3
• InChIKey: YCMXLJVNNIIPMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2-methylbenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5107579
• LogD (pH = 7.4): 1.263056
• Log P: 2.3006577
• 摩尔折射率: 123.0559 cm^3
• 极化性: 42.763317 Å^3
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -2.89
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 6