5-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 738991
• 分子式: C12H20N4O3
• 平均质量: 268.3122
• 单一同位素质量: 268.15354052
• SMILES: c1(nc(on1)CN1C[C@H]([C@](CC1)(O)C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C12H20N4O3/c1-8-6-16(5-4-12(8,2)18)7-9-14-10(15-19-9)11(17)13-3/h8,18H,4-7H2,1-3H3,(H,13,17)/t8-,12+/m1/s1
• InChIKey: HKGUXUHTKRNKCC-PELKAZGASA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(3R*,4S*)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.632466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4041871
• LogD (pH = 7.4): -0.4636385
• Log P: -0.4185381
• 摩尔折射率: 70.9587 cm^3
• 极化性: 26.372866 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 2
• Log P: -0.36
• LOG S: -2.16
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3