4-[2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-2-yl)ethyl]phenol

• ChemBase编号: 591714
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C19H21N3O2S/c23-16-8-5-14(6-9-16)4-7-15-3-1-2-10-22(15)18(24)17-13-21-11-12-25-19(21)20-17/h5-6,8-9,11-13,15,23H,1-4,7,10H2
• InChIKey: IDKCSIZFBKTPPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.54129
• LogD (pH = 7.4): 3.5379915
• Log P: 3.5413644
• 摩尔折射率: 109.7739 cm^3
• 极化性: 37.18741 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.57
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4