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

• ChemBase编号: 562299
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: n1c(noc1CN1CCC(c2nc3c([nH]2)ccc(c3)C)CC1)c1ncccc1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C21H22N6O/c1-14-5-6-16-18(12-14)24-20(23-16)15-7-10-27(11-8-15)13-19-25-21(26-28-19)17-4-2-3-9-22-17/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,23,24)
• InChIKey: BFXIEVDAUXXUIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.652434
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7835098
• LogD (pH = 7.4): 3.2157943
• Log P: 3.6530285
• 摩尔折射率: 117.6146 cm^3
• 极化性: 42.277275 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: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.76
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4