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

• ChemBase编号: 819554
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: c12n(c(c(n1)C)CN1CC(N(Cc3ccc(cc3)OCC)CC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C22H30N4O2S/c1-3-28-20-6-4-18(5-7-20)14-25-10-9-24(15-19(25)8-12-27)16-21-17(2)23-22-26(21)11-13-29-22/h4-7,11,13,19,27H,3,8-10,12,14-16H2,1-2H3
• InChIKey: UGAQKBFRAODFLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)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-ethoxyphenyl)methyl]-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl}ethanol
• 别名: 2-{1-(4-ethoxybenzyl)-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): -0.33298233
• LogD (pH = 7.4): 1.4142733
• Log P: 1.986373
• 摩尔折射率: 129.2265 cm^3
• 极化性: 45.35868 Å^3
• 极化表面积: 53.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -2.66
• 极化表面积: 53.24 Å^2
• 可自由旋转的化学键: 6