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

• ChemBase编号: 578392
• 分子式: C18H30N4O4
• 平均质量: 366.4552
• 单一同位素质量: 366.22670546
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C1CCN(C(=O)COC)CC1)CC
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(Cc1noc(n1)CC(C)C)CC
• InChI: InChI=1S/C18H30N4O4/c1-5-21(11-15-19-16(26-20-15)10-13(2)3)18(24)14-6-8-22(9-7-14)17(23)12-25-4/h13-14H,5-12H2,1-4H3
• InChIKey: JYLJHUFWSGDXHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9516962
• LogD (pH = 7.4): 0.9516965
• Log P: 0.9516965
• 摩尔折射率: 98.4154 cm^3
• 极化性: 37.284 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.5
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 8