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

• ChemBase编号: 857895
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc(on1)CN1CC(c2ccccc2)(c2ccccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-23-21(27)20-24-19(28-25-20)15-26-14-8-13-22(16-26,17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12H,8,13-16H2,1H3,(H,23,27)
• InChIKey: FAODWTZETPQKQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.636049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6617701
• LogD (pH = 7.4): 3.2430997
• Log P: 3.5283093
• 摩尔折射率: 119.8759 cm^3
• 极化性: 41.076008 Å^3
• 极化表面积: 71.26 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: 3.44
• LOG S: -4.61
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5