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

• ChemBase编号: 673615
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: N1(Cc2c(C#N)cccc2)C(CCn2cncc2)CCCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCCC1CCn1ccnc1
• InChI: InChI=1S/C18H22N4/c19-13-16-5-1-2-6-17(16)14-22-10-4-3-7-18(22)8-11-21-12-9-20-15-21/h1-2,5-6,9,12,15,18H,3-4,7-8,10-11,14H2
• InChIKey: ATQJINZJNBAODA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}methyl)benzonitrile
• 别名: 2-({2-[2-(1H-imidazol-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): -0.25046355
• LogD (pH = 7.4): 1.6973876
• Log P: 2.6477587
• 摩尔折射率: 88.9404 cm^3
• 极化性: 34.02621 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: 2.02
• LOG S: -2.33
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 5