2-({1-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 683795
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(onc1C)c1cnc(N2CC(Cc3nc4c([nH]3)cccc4)CCC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N6O/c1-14-23-21(28-26-14)16-8-9-20(22-12-16)27-10-4-5-15(13-27)11-19-24-17-6-2-3-7-18(17)25-19/h2-3,6-9,12,15H,4-5,10-11,13H2,1H3,(H,24,25)
• InChIKey: WETIPIPJFGNCTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.517334
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2138052
• LogD (pH = 7.4): 3.9453201
• Log P: 3.9690025
• 摩尔折射率: 118.6308 cm^3
• 极化性: 41.873558 Å^3
• 极化表面积: 83.73 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: 1
• Log P: 3.48
• LOG S: -4.89
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4