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

• ChemBase编号: 534898
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(C2CN(Cc3c(C#N)cccc3)CCC2)n(ccn1)CC
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C18H22N4/c1-2-22-11-9-20-18(22)17-8-5-10-21(14-17)13-16-7-4-3-6-15(16)12-19/h3-4,6-7,9,11,17H,2,5,8,10,13-14H2,1H3
• InChIKey: MUFRAODROAGDAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04387824
• LogD (pH = 7.4): 2.073032
• Log P: 2.7814271
• 摩尔折射率: 89.0053 cm^3
• 极化性: 33.94553 Å^3
• 极化表面积: 44.85 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: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.28
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 4