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

• ChemBase编号: 719579
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nc(no1)CN1CC(C(=O)CCc2ccccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-20-18(25)19-21-17(22-26-19)13-23-11-5-8-15(12-23)16(24)10-9-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,20,25)
• InChIKey: SZOZKQONWBJJIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.611403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2759879
• LogD (pH = 7.4): 2.4555368
• Log P: 2.4584062
• 摩尔折射率: 99.2817 cm^3
• 极化性: 37.18868 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.17
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7