5-{[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 667625
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(on1)CN1CC(c2n(ccn2)Cc2ccccc2)CCC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H22N6O2/c20-17(26)18-22-16(27-23-18)13-24-9-4-7-15(12-24)19-21-8-10-25(19)11-14-5-2-1-3-6-14/h1-3,5-6,8,10,15H,4,7,9,11-13H2,(H2,20,26)
• InChIKey: ASQLYYVEMIKGDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16042513
• LogD (pH = 7.4): 1.567604
• Log P: 1.7455508
• 摩尔折射率: 101.8301 cm^3
• 极化性: 37.84502 Å^3
• 极化表面积: 103.07 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: 1.25
• LOG S: -2.94
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 6