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

• ChemBase编号: 442015
• 分子式: C13H23N3O3
• 平均质量: 269.34002
• 单一同位素质量: 269.17394161
• SMILES: n1c(onc1CN1CCC(CC1)(O)CO)C(C)(C)C
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C13H23N3O3/c1-12(2,3)11-14-10(15-19-11)8-16-6-4-13(18,9-17)5-7-16/h17-18H,4-9H2,1-3H3
• InChIKey: HKVHBUWFGJKQRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33103392
• LogD (pH = 7.4): 0.6286253
• Log P: 0.63411105
• 摩尔折射率: 72.7768 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: -0.21
• LOG S: 0.02
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4