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

• ChemBase编号: 534572
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(C(=O)N(C(c2nc(cs2)C)C)C)noc(c1)CN1CCC(CC1)O
• Canonical SMILES: CC(N(C(=O)c1noc(c1)CN1CCC(CC1)O)C)c1scc(n1)C
• InChI: InChI=1S/C17H24N4O3S/c1-11-10-25-16(18-11)12(2)20(3)17(23)15-8-14(24-19-15)9-21-6-4-13(22)5-7-21/h8,10,12-13,22H,4-7,9H2,1-3H3
• InChIKey: OXGHLNQPWAWIMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.3576582
• 摩尔折射率: 96.3777 cm^3
• 极化性: 36.35642 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.179251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0259078
• LogD (pH = 7.4): 0.24574636

Provided by Chembridge

• Log P: -1.18
• LOG S: -2.16
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1