3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one

• ChemBase编号: 557308
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: c1(nc(on1)CCC(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C)c1occc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H25N3O5/c1-13-12-21(9-7-18(13,23)8-11-24-2)16(22)6-5-15-19-17(20-26-15)14-4-3-10-25-14/h3-4,10,13,23H,5-9,11-12H2,1-2H3/t13-,18-/m1/s1
• InChIKey: ZPMXOEFZDDHHCF-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-{3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]propanoyl}-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.403968
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4690918
• LogD (pH = 7.4): 0.46909195
• Log P: 0.46909198
• 摩尔折射率: 105.3649 cm^3
• 极化性: 36.56787 Å^3
• 极化表面积: 101.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.59
• 极化表面积: 101.83 Å^2
• 可自由旋转的化学键: 7