N-benzyl-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 826120
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(nnc(o1)CCC)C(=O)N1CCC(C(=O)NCc2ccccc2)CC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CCC(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-2-6-16-21-22-18(26-16)19(25)23-11-9-15(10-12-23)17(24)20-13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,20,24)
• InChIKey: TWGXEBHUZOLZAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-benzyl-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperidine-4-carboxamide
• 别名: N-benzyl-1-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.71748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1127093
• LogD (pH = 7.4): 1.1127093
• Log P: 1.1127093
• 摩尔折射率: 98.7146 cm^3
• 极化性: 36.73268 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.66
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6