2-{2-[1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 832777
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(nc(on1)CCC)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: CCCc1onc(n1)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C15H22N6O2/c1-2-3-13-18-15(19-23-13)20-7-4-11(5-8-20)14-17-6-9-21(14)10-12(16)22/h6,9,11H,2-5,7-8,10H2,1H3,(H2,16,22)
• InChIKey: ILHNVPWFHHRHNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(5-propyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.367665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06301898
• LogD (pH = 7.4): 0.75481176
• Log P: 0.8752843
• 摩尔折射率: 86.7125 cm^3
• 极化性: 31.795738 Å^3
• 极化表面积: 103.07 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: 5
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.16
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 6