(3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 614576
• 分子式: C13H23N3O3
• 平均质量: 269.34002
• 单一同位素质量: 269.17394161
• SMILES: n1c(onc1CN1C[C@H]([C@H](CC1)CO)O)C(C)(C)C
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C13H23N3O3/c1-13(2,3)12-14-11(15-19-12)7-16-5-4-9(8-17)10(18)6-16/h9-10,17-18H,4-8H2,1-3H3/t9-,10-/m1/s1
• InChIKey: KICNYSCFRYEOQT-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.451051
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6006218
• LogD (pH = 7.4): 0.9365145
• Log P: 0.94302773
• 摩尔折射率: 72.6756 cm^3
• 极化性: 27.699526 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 0.15
• LOG S: -0.28
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4