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

• ChemBase编号: 720283
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1c(onc1C1CC1)C(NC(=O)C1CCN(C(=O)COC)CC1)C(C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NC(c1onc(n1)C1CC1)C(C)C
• InChI: InChI=1S/C18H28N4O4/c1-11(2)15(18-20-16(21-26-18)12-4-5-12)19-17(24)13-6-8-22(9-7-13)14(23)10-25-3/h11-13,15H,4-10H2,1-3H3,(H,19,24)
• InChIKey: GVEMJBDQCOQYJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3216505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1029879
• LogD (pH = 7.4): 1.1029835
• Log P: 1.1029882
• 摩尔折射率: 95.8823 cm^3
• 极化性: 36.570526 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: -0.31
• LOG S: -2.9
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7