5-methyl-2-(piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 25159
• 分子式: C13H17N3
• 平均质量: 215.29418
• 单一同位素质量: 215.14224756
• SMILES: n1c([nH]c2c1ccc(c2)C)C1CCNCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCNCC1
• InChI: InChI=1S/C13H17N3/c1-9-2-3-11-12(8-9)16-13(15-11)10-4-6-14-7-5-10/h2-3,8,10,14H,4-7H2,1H3,(H,15,16)
• InChIKey: SGSHCWRNRXJLTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(piperidin-4-yl)-1H-1,3-benzodiazole; 6-methyl-2-(piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-(piperidin-4-yl)-1H-1,3-benzodiazole; 5-methyl-2-(piperidin-4-yl)-3H-1,3-benzodiazole
• 别名: 5-methyl-2-piperidin-4-yl-1H-benzimidazole; 6-Methyl-2-piperidin-4-yl-1H-benzimidazole; 5-METHYL-2-PIPERIDIN-4-YL-1H-BENZOIMIDAZOLE

登记号

• CAS号: 295790-48-6
• MDL号: MFCD05864590; MFCD09027607
• PubChem SID: 160988466
• PubChem CID: 16876710

理论计算性质

• Acid pKa: 12.653628
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.9139513
• LogD (pH = 7.4): -0.56760263
• Log P: 1.999568
• 摩尔折射率: 64.882 cm^3
• 极化性: 26.385855 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 98%