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

• ChemBase编号: 828145
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1c(N2CC(c3n(ccn3)Cc3ccncc3)CCC2)onc1c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H22N6O/c1-2-5-18(6-3-1)20-25-22(29-26-20)28-13-4-7-19(16-28)21-24-12-14-27(21)15-17-8-10-23-11-9-17/h1-3,5-6,8-12,14,19H,4,7,13,15-16H2
• InChIKey: YOQDONDYZBMSCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9248168
• LogD (pH = 7.4): 4.0713286
• Log P: 4.182921
• 摩尔折射率: 122.3772 cm^3
• 极化性: 42.109627 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 1.98
• LOG S: -2.41
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5