N-methyl-5-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 704782
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(nc(on1)CN1CC(C(=O)Cc2ccccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-19-18(24)17-20-16(25-21-17)12-22-9-5-8-14(11-22)15(23)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3,(H,19,24)
• InChIKey: IPBAKUBNFMEZJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: N-methyl-5-{[3-(2-phenylacetyl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: N-methyl-5-{[3-(phenylacetyl)-1-piperidinyl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.635303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4641105
• LogD (pH = 7.4): 2.0233736
• Log P: 2.038167
• 摩尔折射率: 94.6807 cm^3
• 极化性: 35.352528 Å^3
• 极化表面积: 88.33 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: 6
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.92
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6