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

• ChemBase编号: 658365
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: n1c(noc1CN1CCC(CC1)(O)CO)c1cnccc1
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C14H18N4O3/c19-10-14(20)3-6-18(7-4-14)9-12-16-13(17-21-12)11-2-1-5-15-8-11/h1-2,5,8,19-20H,3-4,6-7,9-10H2
• InChIKey: YDBUBOKQNVICDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807687
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7969625
• LogD (pH = 7.4): -0.6175467
• Log P: -0.53186214
• 摩尔折射率: 87.7042 cm^3
• 极化性: 29.78057 Å^3
• 极化表面积: 95.51 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: 7
• 质子供体: 2
• Log P: 0.0
• LOG S: -0.31
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 4