2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 785251
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: n1c(scc1C(=O)N)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1scc(n1)C(=O)N
• InChI: InChI=1S/C15H18N4O2S/c1-10-2-3-12(17-8-10)15(21)4-6-19(7-5-15)14-18-11(9-22-14)13(16)20/h2-3,8-9,21H,4-7H2,1H3,(H2,16,20)
• InChIKey: KCNDPXPTFNDLCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.336435
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1901326
• LogD (pH = 7.4): 1.3069904
• Log P: 1.3087238
• 摩尔折射率: 84.6135 cm^3
• 极化性: 31.701353 Å^3
• 极化表面积: 92.34 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: -0.87
• LOG S: -2.09
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3