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

• ChemBase编号: 353599
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: c12n(c(c(n1)C)CN1CC(N(CCc3ccccc3)CC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C21H28N4OS/c1-17-20(25-12-14-27-21(25)22-17)16-23-10-11-24(19(15-23)8-13-26)9-7-18-5-3-2-4-6-18/h2-6,12,14,19,26H,7-11,13,15-16H2,1H3
• InChIKey: JYCYWVVUZMNXRS-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-(2-phenylethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-(2-phenylethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(2-phenylethyl)-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): -0.75929314
• LogD (pH = 7.4): 1.0112793
• Log P: 2.0758975
• 摩尔折射率: 122.7697 cm^3
• 极化性: 42.76614 Å^3
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -2.71
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 7