2-[4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 855059
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(N2CCN(Cc3c(OCC(=C)C)cccc3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1ccccc1OCC(=C)C
• InChI: InChI=1S/C21H24N4O/c1-17(2)16-26-20-8-4-3-6-19(20)15-24-10-12-25(13-11-24)21-18(14-22)7-5-9-23-21/h3-9H,1,10-13,15-16H2,2H3
• InChIKey: RUIBPLKBODAAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-(4-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}piperazin-1-yl)nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3014495
• LogD (pH = 7.4): 3.5864863
• Log P: 3.7027035
• 摩尔折射率: 104.9354 cm^3
• 极化性: 39.81123 Å^3
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.64
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 6