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

• ChemBase编号: 717887
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(nc(on1)CN1CC(O)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H23N3O2/c25-18-12-7-13-24(14-18)15-19-22-21(23-26-19)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18,20,25H,7,12-15H2
• InChIKey: LYDRSNGTRFFAKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.885644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5554771
• LogD (pH = 7.4): 3.58954
• Log P: 3.6477683
• 摩尔折射率: 102.0631 cm^3
• 极化性: 38.84 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.64
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 5