1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 448352
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1c(noc1CCC(=O)N1C[C@H]([C@@](CC1)(O)CC)O)c1ccncc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C17H22N4O4/c1-2-17(24)7-10-21(11-13(17)22)15(23)4-3-14-19-16(20-25-14)12-5-8-18-9-6-12/h5-6,8-9,13,22,24H,2-4,7,10-11H2,1H3/t13-,17-/m1/s1
• InChIKey: FIUWXBVLZWIOOZ-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: (3R*,4R*)-4-ethyl-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381911
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.11763672
• LogD (pH = 7.4): -0.117087856
• Log P: -0.11708039
• 摩尔折射率: 100.8615 cm^3
• 极化性: 35.0149 Å^3
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.31
• 极化表面积: 112.58 Å^2
• 可自由旋转的化学键: 5