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

• ChemBase编号: 615221
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: c1(nc(on1)CN1C[C@H]([C@](C2CC2)(CC1)O)C)C(=O)N
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C13H20N4O3/c1-8-6-17(5-4-13(8,19)9-2-3-9)7-10-15-12(11(14)18)16-20-10/h8-9,19H,2-7H2,1H3,(H2,14,18)/t8-,13+/m1/s1
• InChIKey: GGWZAKHNLFVOPP-OQPBUACISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3392928
• LogD (pH = 7.4): -0.30821246
• Log P: -0.25044966
• 摩尔折射率: 73.2554 cm^3
• 极化性: 27.489128 Å^3
• 极化表面积: 105.48 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: 6
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.27
• 极化表面积: 105.48 Å^2
• 可自由旋转的化学键: 4