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

• ChemBase编号: 651702
• 分子式: C15H24N4O4
• 平均质量: 324.37546
• 单一同位素质量: 324.17975527
• SMILES: c1(nc(on1)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)C(=O)N
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C15H24N4O4/c1-10-8-19(9-12-17-14(13(16)20)18-23-12)5-4-15(10,21)11-2-6-22-7-3-11/h10-11,21H,2-9H2,1H3,(H2,16,20)/t10-,15+/m1/s1
• InChIKey: VIVJVDIMFPQBPS-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.179884
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7275763
• LogD (pH = 7.4): -0.7161463
• Log P: -0.6613948
• 摩尔折射率: 84.6069 cm^3
• 极化性: 31.882118 Å^3
• 极化表面积: 114.71 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: 2
• Log P: -0.79
• LOG S: -2.2
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 4