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

• ChemBase编号: 862917
• 分子式: C22H30N4OS
• 平均质量: 398.5648
• 单一同位素质量: 398.2140326
• SMILES: c12n(c(c(n1)C)CN1CC(N(CC1)CCCc1ccccc1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C22H30N4OS/c1-18-21(26-13-15-28-22(26)23-18)17-24-11-12-25(20(16-24)9-14-27)10-5-8-19-6-3-2-4-7-19/h2-4,6-7,13,15,20,27H,5,8-12,14,16-17H2,1H3
• InChIKey: NJZUTEDHFQSJDH-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-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
• 别名: 2-[4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(3-phenylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46358204
• LogD (pH = 7.4): 1.2718006
• Log P: 2.520466
• 摩尔折射率: 127.3707 cm^3
• 极化性: 44.609188 Å^3
• 极化表面积: 44.01 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: 5
• 质子供体: 1
• Log P: 3.74
• LOG S: -3.15
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 8