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

• ChemBase编号: 673232
• 分子式: C16H20N6O4
• 平均质量: 360.3678
• 单一同位素质量: 360.15460315
• SMILES: c1(nc(on1)CNC(=O)C1CN(C(=O)COC)CCC1)c1ncccn1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H20N6O4/c1-25-10-13(23)22-7-2-4-11(9-22)16(24)19-8-12-20-15(21-26-12)14-17-5-3-6-18-14/h3,5-6,11H,2,4,7-10H2,1H3,(H,19,24)
• InChIKey: BSVMNMXXHFCHTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 123.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 8
• 质子供体: 1
• Log P: -1.16
• LOG S: -2.15

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.499591
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2486804
• LogD (pH = 7.4): -0.24868347
• Log P: -0.24868031
• 摩尔折射率: 112.5655 cm^3
• 极化性: 34.24288 Å^3
• 极化表面积: 123.34 Å^2