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

• ChemBase编号: 852520
• 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(Cc3cscc3)CC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccsc1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C18H24N4OS2/c1-14-17(22-6-9-25-18(22)19-14)12-20-4-5-21(16(11-20)2-7-23)10-15-3-8-24-13-15/h3,6,8-9,13,16,23H,2,4-5,7,10-12H2,1H3
• InChIKey: HIZIQDPSOFEZIV-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-3-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-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(3-thienylmethyl)-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): -0.7650541
• LogD (pH = 7.4): 0.98532826
• Log P: 1.5676782
• 摩尔折射率: 115.1205 cm^3
• 极化性: 39.66425 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