3-(hydroxymethyl)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 765984
• 分子式: C12H21N3O4
• 平均质量: 271.31284
• 单一同位素质量: 271.15320617
• SMILES: n1c(onc1CCOC)CN1CC(O)(CO)CCC1
• Canonical SMILES: COCCc1noc(n1)CN1CCCC(C1)(O)CO
• InChI: InChI=1S/C12H21N3O4/c1-18-6-3-10-13-11(19-14-10)7-15-5-2-4-12(17,8-15)9-16/h16-17H,2-9H2,1H3
• InChIKey: LWFGNLWWDDCGOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.574987
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8526983
• LogD (pH = 7.4): -0.833634
• Log P: -0.7777358
• 摩尔折射率: 70.0064 cm^3
• 极化性: 26.609116 Å^3
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.9
• LOG S: 0.57
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 6