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

• ChemBase编号: 368044
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc(on1)CN1CC(c2ccccc2)(CCC1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-17(13-7-4-3-5-8-13)9-6-10-21(12-17)11-14-19-15(20-23-14)16(22)18-2/h3-5,7-8H,6,9-12H2,1-2H3,(H,18,22)
• InChIKey: RJIADTCMYFNKKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.636047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8880106
• LogD (pH = 7.4): 2.2335389
• Log P: 2.371162
• 摩尔折射率: 89.2865 cm^3
• 极化性: 33.339592 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.37
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4