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

• ChemBase编号: 776788
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: c12n(c(c(n1)C)CN1CC(N(CC1)C1CCCC1)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C18H28N4OS/c1-14-17(22-9-11-24-18(22)19-14)13-20-7-8-21(15-4-2-3-5-15)16(12-20)6-10-23/h9,11,15-16,23H,2-8,10,12-13H2,1H3
• InChIKey: DKVGNIRIGCWLIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclopentyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclopentyl-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl]ethanol
• 别名: 2-{1-cyclopentyl-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): -1.8204337
• LogD (pH = 7.4): -0.24350691
• Log P: 1.4174651
• 摩尔折射率: 109.8153 cm^3
• 极化性: 38.048286 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: 2.65
• LOG S: -1.96
• 极化表面积: 44.01 Å^2
• 可自由旋转的化学键: 5