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

• ChemBase编号: 429367
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nc(on1)CN1CC(c2ccccc2)(c2ccccc2)CCC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H22N4O2/c22-19(26)20-23-18(27-24-20)14-25-13-7-12-21(15-25,16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11H,7,12-15H2,(H2,22,26)
• InChIKey: WPTAFPIQVHBGMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4256281
• LogD (pH = 7.4): 3.007235
• Log P: 3.2927225
• 摩尔折射率: 114.9792 cm^3
• 极化性: 39.235218 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.11
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5