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

• ChemBase编号: 734820
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(c2ncc(c3nc(no3)COC)cc2)CCC1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N6O2/c1-28-13-18-25-21(29-26-18)14-8-9-19(22-11-14)27-10-4-5-15(12-27)20-23-16-6-2-3-7-17(16)24-20/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,23,24)
• InChIKey: VSKMPIMLZHOZPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.27812
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.02441
• LogD (pH = 7.4): 3.6065178
• Log P: 3.620894
• 摩尔折射率: 120.4321 cm^3
• 极化性: 42.637573 Å^3
• 极化表面积: 92.96 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: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.6
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 5