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

• ChemBase编号: 794171
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc(on1)CN1CC(C(=O)N)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c23-21(27)18-12-7-13-26(14-18)15-19-24-22(25-28-19)20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18,20H,7,12-15H2,(H2,23,27)
• InChIKey: LYDLEXGWWZYMNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.305165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7661616
• LogD (pH = 7.4): 3.1584153
• Log P: 3.3159575
• 摩尔折射率: 108.6097 cm^3
• 极化性: 41.27 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.74
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6