(3R,4S)-3,4-dimethyl-1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-4-ol

• ChemBase编号: 769949
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(nnc(o1)CN1C[C@H]([C@](CC1)(O)C)C)c1cnccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C15H20N4O2/c1-11-9-19(7-5-15(11,2)20)10-13-17-18-14(21-13)12-4-3-6-16-8-12/h3-4,6,8,11,20H,5,7,9-10H2,1-2H3/t11-,15+/m1/s1
• InChIKey: HSMOMZKFGFOWCK-ABAIWWIYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.718031
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1661522
• LogD (pH = 7.4): -0.5151759
• Log P: -0.1456936
• 摩尔折射率: 90.5769 cm^3
• 极化性: 30.975792 Å^3
• 极化表面积: 75.28 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: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -0.23
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3