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

• ChemBase编号: 527918
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1c(onc1c1ccccc1)N1CCC(c2n(Cc3cnccc3)ccn2)CC1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H22N6O/c1-2-6-18(7-3-1)20-25-22(29-26-20)27-12-8-19(9-13-27)21-24-11-14-28(21)16-17-5-4-10-23-15-17/h1-7,10-11,14-15,19H,8-9,12-13,16H2
• InChIKey: FAFFAMOTONJIEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-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): 2.8477
• LogD (pH = 7.4): 3.9031951
• Log P: 4.0369816
• 摩尔折射率: 122.5312 cm^3
• 极化性: 42.111652 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: 1.94
• LOG S: -2.37
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5