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

• ChemBase编号: 558014
• 分子式: C18H24N4OS2
• 平均质量: 376.53936
• 单一同位素质量: 376.13915341
• SMILES: c12n(c(c(n1)C)CN1CC(N(Cc3sccc3)CC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C18H24N4OS2/c1-14-17(22-7-10-25-18(22)19-14)13-20-5-6-21(15(11-20)4-8-23)12-16-3-2-9-24-16/h2-3,7,9-10,15,23H,4-6,8,11-13H2,1H3
• InChIKey: MBGOLBCRQDJXKH-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-(thiophen-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.81593114
• LogD (pH = 7.4): 0.96216667
• Log P: 1.7001177
• 摩尔折射率: 114.9046 cm^3
• 极化性: 39.666847 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: 2.7
• LOG S: -2.17
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 6