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

• ChemBase编号: 823706
• 分子式: C11H19N3O4
• 平均质量: 257.28626
• 单一同位素质量: 257.1375561
• SMILES: n1c(noc1COC)CN1CC(O)(CO)CCC1
• Canonical SMILES: COCc1onc(n1)CN1CCCC(C1)(O)CO
• InChI: InChI=1S/C11H19N3O4/c1-17-6-10-12-9(13-18-10)5-14-4-2-3-11(16,7-14)8-15/h15-16H,2-8H2,1H3
• InChIKey: UQXGHQPBJSBFQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5750065
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3511097
• LogD (pH = 7.4): -0.97617763
• Log P: -0.9685162
• 摩尔折射率: 65.307 cm^3
• 极化性: 24.858133 Å^3
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.07
• LOG S: 0.59
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 5