4-(hydroxymethyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-ol

• ChemBase编号: 532416
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: n1c(noc1c1ccccc1)N1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C14H17N3O3/c18-10-14(19)6-8-17(9-7-14)13-15-12(20-16-13)11-4-2-1-3-5-11/h1-5,18-19H,6-10H2
• InChIKey: NQBCFTHYERKGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.6
• 极化表面积: 82.62 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.806447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0145967
• LogD (pH = 7.4): 1.0145978
• Log P: 1.014598
• 摩尔折射率: 86.0565 cm^3
• 极化性: 28.431328 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 3