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

• ChemBase编号: 348521
• 分子式: C19H31N5OS
• 平均质量: 377.54734
• 单一同位素质量: 377.22493164
• SMILES: c12n(c(c(n1)C)CN1CC(N(CC1)C1CCN(CC1)C)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C19H31N5OS/c1-15-18(24-10-12-26-19(24)20-15)14-22-8-9-23(17(13-22)5-11-25)16-3-6-21(2)7-4-16/h10,12,16-17,25H,3-9,11,13-14H2,1-2H3
• InChIKey: UXTOHRNQRLVJRM-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-(1-methylpiperidin-4-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-1-(1-methylpiperidin-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.8508697
• LogD (pH = 7.4): -1.8733101
• Log P: 0.08956931
• 摩尔折射率: 118.8532 cm^3
• 极化性: 41.416153 Å^3
• 极化表面积: 47.25 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -0.71
• 极化表面积: 47.25 Å^2
• 可自由旋转的化学键: 5