(5-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}furan-2-yl)methanol

• ChemBase编号: 553280
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1c(onc1c1ccccc1)C1CN(Cc2oc(cc2)CO)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N3O3/c23-13-17-9-8-16(24-17)12-22-10-4-7-15(11-22)19-20-18(21-25-19)14-5-2-1-3-6-14/h1-3,5-6,8-9,15,23H,4,7,10-13H2
• InChIKey: QDBDBNIRMPUGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10634262
• LogD (pH = 7.4): 1.6701698
• Log P: 2.823337
• 摩尔折射率: 105.7951 cm^3
• 极化性: 36.39606 Å^3
• 极化表面积: 75.53 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: 6
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.45
• 极化表面积: 75.53 Å^2
• 可自由旋转的化学键: 5