5-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 860765
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(nc(on1)CN1CCC(CC1)(C(=O)C)c1ccccc1)C(=O)N
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1onc(n1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C17H20N4O3/c1-12(22)17(13-5-3-2-4-6-13)7-9-21(10-8-17)11-14-19-16(15(18)23)20-24-14/h2-6H,7-11H2,1H3,(H2,18,23)
• InChIKey: RHVFLFFTIDUNMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(4-acetyl-4-phenyl-1-piperidinyl)methyl]-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.90824187
• LogD (pH = 7.4): 1.5767964
• Log P: 1.5975848
• 摩尔折射率: 89.8121 cm^3
• 极化性: 33.51782 Å^3
• 极化表面积: 102.32 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: 0.58
• LOG S: -2.09
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5