N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 448419
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(onc1CC)CN(C(=O)C1CCN(CC1)C(C)C)CC
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C(C)C)Cc1onc(n1)CC
• InChI: InChI=1S/C16H28N4O2/c1-5-14-17-15(22-18-14)11-19(6-2)16(21)13-7-9-20(10-8-13)12(3)4/h12-13H,5-11H2,1-4H3
• InChIKey: UAAKKDWHIMMHRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-1-isopropylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5254649
• LogD (pH = 7.4): -0.029246813
• Log P: 1.900298
• 摩尔折射率: 87.7086 cm^3
• 极化性: 33.159336 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.77
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6