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

• ChemBase编号: 757230
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)COC)CCC1)C1CCCCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C18H28N4O4/c1-25-12-16(23)22-9-5-8-14(11-22)18(24)19-10-15-20-17(21-26-15)13-6-3-2-4-7-13/h13-14H,2-12H2,1H3,(H,19,24)
• InChIKey: MVBQYBWODFGSHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.701546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.11104
• LogD (pH = 7.4): 1.1110381
• Log P: 1.11104
• 摩尔折射率: 96.0418 cm^3
• 极化性: 36.57074 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.36
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6