4-(1,2,4-oxadiazol-3-yl)-1-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine

• ChemBase编号: 407855
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n2c(nc1c1ccccc1)cccc2)CN1CCC(c2ncon2)CC1
• Canonical SMILES: c1ccc(cc1)c1nc2n(c1CN1CCC(CC1)c1nocn1)cccc2
• InChI: InChI=1S/C21H21N5O/c1-2-6-16(7-3-1)20-18(26-11-5-4-8-19(26)23-20)14-25-12-9-17(10-13-25)21-22-15-27-24-21/h1-8,11,15,17H,9-10,12-14H2
• InChIKey: HWJNJPJQGLOOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,2,4-oxadiazol-3-yl)-1-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine
• IUPAC传统名: 4-(1,2,4-oxadiazol-3-yl)-1-({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)piperidine
• 别名: 3-{[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-2-phenylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3860584
• LogD (pH = 7.4): 2.2366076
• Log P: 3.3137836
• 摩尔折射率: 106.1575 cm^3
• 极化性: 40.712765 Å^3
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.94
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4