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

• ChemBase编号: 839185
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(nnc(o1)CN1CC([C@](CC1)(O)C)(C)C)c1cnccc1
• Canonical SMILES: C[C@]1(O)CCN(CC1(C)C)Cc1nnc(o1)c1cccnc1
• InChI: InChI=1S/C16H22N4O2/c1-15(2)11-20(8-6-16(15,3)21)10-13-18-19-14(22-13)12-5-4-7-17-9-12/h4-5,7,9,21H,6,8,10-11H2,1-3H3/t16-/m0/s1
• InChIKey: WXEHKSVNUBLYKD-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.505543
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5438042
• LogD (pH = 7.4): 0.049429044
• Log P: 0.346658
• 摩尔折射率: 94.9198 cm^3
• 极化性: 32.81504 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: 0.47
• LOG S: -0.8
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3