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

• ChemBase编号: 654130
• 分子式: C21H35N5OS
• 平均质量: 405.6005
• 单一同位素质量: 405.25623177
• SMILES: c12n(c(c(n1)C)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO)ccs2
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C21H35N5OS/c1-16(2)24-7-4-18(5-8-24)25-10-9-23(14-19(25)6-12-27)15-20-17(3)22-21-26(20)11-13-28-21/h11,13,16,18-19,27H,4-10,12,14-15H2,1-3H3
• InChIKey: UPRGFUBZGGLTGV-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-(propan-2-yl)piperidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.290176
• LogD (pH = 7.4): -1.5042952
• Log P: 0.8629523
• 摩尔折射率: 128.0206 cm^3
• 极化性: 45.096954 Å^3
• 极化表面积: 47.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -1.36
• 极化表面积: 47.25 Å^2
• 可自由旋转的化学键: 5