5-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 720704
• 分子式: C11H18N4O4
• 平均质量: 270.28502
• 单一同位素质量: 270.13280508
• SMILES: c1(nc(on1)CN1CC(O)(CO)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCCC(C1)(O)CO
• InChI: InChI=1S/C11H18N4O4/c1-12-10(17)9-13-8(19-14-9)5-15-4-2-3-11(18,6-15)7-16/h16,18H,2-7H2,1H3,(H,12,17)
• InChIKey: NFRFVJYYFCKFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.588733
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1254585
• LogD (pH = 7.4): -1.5546559
• Log P: -1.5393016
• 摩尔折射率: 67.8652 cm^3
• 极化性: 25.235067 Å^3
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -1.47
• LOG S: -1.23
• 极化表面积: 111.72 Å^2
• 可自由旋转的化学键: 4