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

• ChemBase编号: 552320
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: c12n(c(c(n1)C)CN1CC(N(Cc3cc(cc(c3)OC)OC)CC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1Cc1cc(OC)cc(c1)OC)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C22H30N4O3S/c1-16-21(26-7-9-30-22(26)23-16)15-24-5-6-25(18(14-24)4-8-27)13-17-10-19(28-2)12-20(11-17)29-3/h7,9-12,18,27H,4-6,8,13-15H2,1-3H3
• InChIKey: WZUWOICHJOJLMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,5-dimethoxyphenyl)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-[(3,5-dimethoxyphenyl)methyl]-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl}ethanol
• 别名: 2-{1-(3,5-dimethoxybenzyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5767822
• LogD (pH = 7.4): 1.088412
• Log P: 1.4718938
• 摩尔折射率: 130.9411 cm^3
• 极化性: 46.04507 Å^3
• 极化表面积: 62.47 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: 7
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.11
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6