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

• ChemBase编号: 363625
• 分子式: C20H25FN4OS
• 平均质量: 388.5021032
• 单一同位素质量: 388.17331066
• SMILES: c12n(c(c(n1)C)CN1CC(N(Cc3ccc(F)cc3)CC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C20H25FN4OS/c1-15-19(25-9-11-27-20(25)22-15)14-23-7-8-24(18(13-23)6-10-26)12-16-2-4-17(21)5-3-16/h2-5,9,11,18,26H,6-8,10,12-14H2,1H3
• InChIKey: AEJOAUNVBHAMBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)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-fluorophenyl)methyl]-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl}ethanol
• 别名: 2-{1-(4-fluorobenzyl)-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): -0.15504818
• LogD (pH = 7.4): 1.5236757
• Log P: 1.9299382
• 摩尔折射率: 118.2311 cm^3
• 极化性: 40.66937 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: 3.19
• LOG S: -2.78
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 6