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

• ChemBase编号: 532008
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: n1c(onc1CCNC(=O)C1CN(C(=O)COC)CCC1)C1CC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCc1noc(n1)C1CC1
• InChI: InChI=1S/C16H24N4O4/c1-23-10-14(21)20-8-2-3-12(9-20)15(22)17-7-6-13-18-16(24-19-13)11-4-5-11/h11-12H,2-10H2,1H3,(H,17,22)
• InChIKey: NNVBHXYIXGMSSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.026634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.041102722
• LogD (pH = 7.4): 0.041102786
• Log P: 0.041102797
• 摩尔折射率: 86.9382 cm^3
• 极化性: 32.91888 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -1.32
• LOG S: -1.84
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7