1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 487929
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(noc1CCC(=O)N1C[C@H]([C@](CC1)(O)C)C)c1cnccc1
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H22N4O3/c1-12-11-21(9-7-17(12,2)23)15(22)6-5-14-19-16(20-24-14)13-4-3-8-18-10-13/h3-4,8,10,12,23H,5-7,9,11H2,1-2H3/t12-,17+/m1/s1
• InChIKey: UVLYMPQOZAOBON-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: (3R*,4S*)-3,4-dimethyl-1-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5697369
• LogD (pH = 7.4): 0.5754498
• Log P: 0.5755233
• 摩尔折射率: 99.6568 cm^3
• 极化性: 34.3632 Å^3
• 极化表面积: 92.35 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: 1
• Log P: 1.54
• LOG S: -2.92
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4