3-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)benzonitrile

• ChemBase编号: 374084
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: N1(Cc2cc(C#N)ccc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: N#Cc1cccc(c1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H22N4/c19-14-16-5-3-6-17(13-16)15-21-10-2-1-7-18(21)8-12-22-11-4-9-20-22/h3-6,9,11,13,18H,1-2,7-8,10,12,15H2
• InChIKey: RJAQAEKOUFCCOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 3-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)benzonitrile
• 别名: 3-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17499126
• LogD (pH = 7.4): 1.4638745
• Log P: 2.9704127
• 摩尔折射率: 99.9923 cm^3
• 极化性: 34.01985 Å^3
• 极化表面积: 44.85 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.21
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 5