3-hydroxy-3-[({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 388804
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: c12nc(cn1ccs2)CNCC1(C(=O)N(CCC1)CCOC)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1cn2c(n1)scc2
• InChI: InChI=1S/C15H22N4O3S/c1-22-7-5-18-4-2-3-15(21,13(18)20)11-16-9-12-10-19-6-8-23-14(19)17-12/h6,8,10,16,21H,2-5,7,9,11H2,1H3
• InChIKey: UOEULRVDZZQUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-[({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-[({imidazo[2,1-b][1,3]thiazol-6-ylmethyl}amino)methyl]-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]methyl}-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.531821
• LogD (pH = 7.4): -0.8822722
• Log P: -0.49190155
• 摩尔折射率: 98.5252 cm^3
• 极化性: 33.780743 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.27
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 7