5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(1,3-thiazol-2-yl)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 675178
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(c1nccs1)CC
• Canonical SMILES: CCC(c1nccs1)NC(=O)c1noc(c1)CN1CCC(CC1)O
• InChI: InChI=1S/C16H22N4O3S/c1-2-13(16-17-5-8-24-16)18-15(22)14-9-12(23-19-14)10-20-6-3-11(21)4-7-20/h5,8-9,11,13,21H,2-4,6-7,10H2,1H3,(H,18,22)
• InChIKey: FGPPGYJFZVXSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(1,3-thiazol-2-yl)propyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(1,3-thiazol-2-yl)propyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-hydroxypiperidin-1-yl)methyl]-N-[1-(1,3-thiazol-2-yl)propyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.074982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8592422
• LogD (pH = 7.4): 0.4130294
• Log P: 0.5251344
• 摩尔折射率: 91.4135 cm^3
• 极化性: 34.608242 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.48
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6