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

• ChemBase编号: 553411
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(onc1c1ccccc1)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c19-15(25)12-24-11-8-20-17(24)14-6-9-23(10-7-14)18-21-16(22-26-18)13-4-2-1-3-5-13/h1-5,8,11,14H,6-7,9-10,12H2,(H2,19,25)
• InChIKey: SECIUNJAOYKUIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.254195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2667357
• LogD (pH = 7.4): 2.1539257
• Log P: 2.2771742
• 摩尔折射率: 107.9823 cm^3
• 极化性: 36.56885 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.37
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 5