1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase编号: 794732
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: c12nc(CC(=O)N3CC(O)(CO)CCC3)cn1ccs2
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C13H17N3O3S/c17-9-13(19)2-1-3-16(8-13)11(18)6-10-7-15-4-5-20-12(15)14-10/h4-5,7,17,19H,1-3,6,8-9H2
• InChIKey: VYDJNJJIABYQAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• 别名: 3-(hydroxymethyl)-1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5472054
• LogD (pH = 7.4): -0.53378606
• Log P: -0.5336119
• 摩尔折射率: 85.749 cm^3
• 极化性: 28.529095 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.91
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 3