4-(hydroxymethyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-4-ol

• ChemBase编号: 839440
• 分子式: C12H15N3O3S
• 平均质量: 281.3308
• 单一同位素质量: 281.08341236
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C12H15N3O3S/c16-8-12(18)1-3-14(4-2-12)10(17)9-7-15-5-6-19-11(15)13-9/h5-7,16,18H,1-4,8H2
• InChIKey: WUGGKFQWSRNZPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.97121197
• LogD (pH = 7.4): -0.9711808
• Log P: -0.9711802
• 摩尔折射率: 81.9184 cm^3
• 极化性: 26.514013 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.44
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 2