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

• ChemBase编号: 427654
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c1(nc(on1)CN1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C22H22N4O3/c23-21(28)22-24-18(29-25-22)12-26-10-2-4-15(11-26)20(27)17-9-8-14-7-6-13-3-1-5-16(17)19(13)14/h1,3,5,8-9,15H,2,4,6-7,10-12H2,(H2,23,28)
• InChIKey: DAYGDSORTJULCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[3-(1,2-dihydroacenaphthylen-5-ylcarbonyl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0515285
• LogD (pH = 7.4): 2.7131484
• Log P: 2.7335074
• 摩尔折射率: 110.0585 cm^3
• 极化性: 41.918804 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: 3.17
• LOG S: -5.86
• 极化表面积: 102.32 Å^2
• 可自由旋转的化学键: 5