(2-{[4-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 692351
• 分子式: C18H21ClN4OS
• 平均质量: 376.90354
• 单一同位素质量: 376.11245999
• SMILES: n1c2n(c(c1Cl)CN1CCN(Cc3c(CO)cccc3)CC1)ccs2
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C18H21ClN4OS/c19-17-16(23-9-10-25-18(23)20-17)12-22-7-5-21(6-8-22)11-14-3-1-2-4-15(14)13-24/h1-4,9-10,24H,5-8,11-13H2
• InChIKey: JCLGVINWADCAMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-{[4-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: [2-({4-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2763422
• LogD (pH = 7.4): 1.920087
• Log P: 2.2831135
• 摩尔折射率: 115.2773 cm^3
• 极化性: 39.349678 Å^3
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.19
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 5