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

• ChemBase编号: 715799
• 分子式: C19H30N4OS
• 平均质量: 362.5327
• 单一同位素质量: 362.2140326
• SMILES: c12n(c(c(n1)C)CN1CC(N(CC1)C1CCCCC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C19H30N4OS/c1-15-18(23-10-12-25-19(23)20-15)14-21-8-9-22(17(13-21)7-11-24)16-5-3-2-4-6-16/h10,12,16-17,24H,2-9,11,13-14H2,1H3
• InChIKey: KCXIXCDYQYAQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclohexyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclohexyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl]ethanol
• 别名: 2-{1-cyclohexyl-4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.461677
• LogD (pH = 7.4): -0.001203682
• Log P: 1.8620337
• 摩尔折射率: 114.4163 cm^3
• 极化性: 39.88813 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: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -2.3
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 5