(1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 581656
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(CC1)CO)C(=O)N1CCCCC1
• Canonical SMILES: OCC1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H26N4O2S/c23-13-14-4-8-20(9-5-14)12-15-16(19-18-22(15)10-11-25-18)17(24)21-6-2-1-3-7-21/h10-11,14,23H,1-9,12-13H2
• InChIKey: UBVKYSKBZKRPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[6-(piperidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6839371
• LogD (pH = 7.4): 0.77459764
• Log P: 0.96751785
• 摩尔折射率: 111.1167 cm^3
• 极化性: 37.63327 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.94
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4