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

• ChemBase编号: 532062
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: n1c(noc1CCNC(=O)C1CN(C(=O)COC)CCC1)C(C)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C16H26N4O4/c1-11(2)15-18-13(24-19-15)6-7-17-16(22)12-5-4-8-20(9-12)14(21)10-23-3/h11-12H,4-10H2,1-3H3,(H,17,22)
• InChIKey: HVCBEOALVDKJAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.116627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.511537
• LogD (pH = 7.4): 0.5115371
• Log P: 0.5115371
• 摩尔折射率: 88.7404 cm^3
• 极化性: 33.627964 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: -0.42
• LOG S: -2.62
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7