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

• ChemBase编号: 583571
• 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)CN1CC(CO)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H26N4O2S/c23-13-14-5-4-6-20(11-14)12-15-16(19-18-22(15)9-10-25-18)17(24)21-7-2-1-3-8-21/h9-10,14,23H,1-8,11-13H2
• InChIKey: LRMSQWNAKUXCCS-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-3-yl)methanol
• IUPAC传统名: (1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[6-(piperidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.431446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7510348
• LogD (pH = 7.4): 0.77233875
• Log P: 1.0090746
• 摩尔折射率: 111.0179 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: 1.23
• LOG S: -2.89
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4