2-{2-[2-(piperidin-1-yl)ethoxy]phenyl}-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase编号: 817762
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(nc2c([nH]1)ccc(C#N)c2)c1c(OCCN2CCCCC2)cccc1
• Canonical SMILES: N#Cc1ccc2c(c1)nc([nH]2)c1ccccc1OCCN1CCCCC1
• InChI: InChI=1S/C21H22N4O/c22-15-16-8-9-18-19(14-16)24-21(23-18)17-6-2-3-7-20(17)26-13-12-25-10-4-1-5-11-25/h2-3,6-9,14H,1,4-5,10-13H2,(H,23,24)
• InChIKey: UIUCVJJKSMYYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(piperidin-1-yl)ethoxy]phenyl}-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC传统名: 2-{2-[2-(piperidin-1-yl)ethoxy]phenyl}-1H-1,3-benzodiazole-5-carbonitrile
• 别名: 2-[2-(2-piperidin-1-ylethoxy)phenyl]-1H-benzimidazole-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.858944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6443158
• LogD (pH = 7.4): 2.2736661
• Log P: 3.7632906
• 摩尔折射率: 112.416 cm^3
• 极化性: 41.17069 Å^3
• 极化表面积: 64.94 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: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.45
• 极化表面积: 64.94 Å^2
• 可自由旋转的化学键: 5