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

• ChemBase编号: 329644
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1c(noc1c1ccccc1)N1CCC(c2n(ccn2)Cc2ccncc2)CC1
• Canonical SMILES: c1ccc(cc1)c1onc(n1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H22N6O/c1-2-4-19(5-3-1)21-25-22(26-29-21)27-13-8-18(9-14-27)20-24-12-15-28(20)16-17-6-10-23-11-7-17/h1-7,10-12,15,18H,8-9,13-14,16H2
• InChIKey: ATXQNTGQMVWWAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-({2-[1-(5-phenyl-1,2,4-oxadiazol-3-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): 2.2516284
• LogD (pH = 7.4): 3.3342998
• Log P: 3.4676454
• 摩尔折射率: 122.6944 cm^3
• 极化性: 42.111073 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