3-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 516407
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(nc(on1)CC)N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: CCc1onc(n1)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C20H28N4O3/c1-4-19-22-20(23-27-19)24-11-5-6-15(13-24)7-10-18(25)21-17-9-8-16(26-3)12-14(17)2/h8-9,12,15H,4-7,10-11,13H2,1-3H3,(H,21,25)
• InChIKey: RQPYZFNSXFFOBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(5-ethyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8359873
• LogD (pH = 7.4): 3.8359885
• Log P: 3.8359885
• 摩尔折射率: 107.379 cm^3
• 极化性: 39.27467 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.89
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7