(3S,4R)-4-methyl-1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 599045
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(nnc(o1)CN1C[C@@H]([C@@](CC1)(O)C)O)c1cnccc1
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C14H18N4O3/c1-14(20)4-6-18(8-11(14)19)9-12-16-17-13(21-12)10-3-2-5-15-7-10/h2-3,5,7,11,19-20H,4,6,8-9H2,1H3/t11-,14+/m0/s1
• InChIKey: SNEYDISDXPFXMG-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479589
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6476338
• LogD (pH = 7.4): -1.4149647
• Log P: -1.3153118
• 摩尔折射率: 87.2576 cm^3
• 极化性: 29.781986 Å^3
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.99
• LOG S: 0.54
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 3