4-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)amino]methyl}benzonitrile

• ChemBase编号: 634748
• 分子式: C17H17N3
• 平均质量: 263.33698
• 单一同位素质量: 263.14224756
• SMILES: N#Cc1ccc(CN(Cc2cnccc2)CC=C)cc1
• Canonical SMILES: C=CCN(Cc1cccnc1)Cc1ccc(cc1)C#N
• InChI: InChI=1S/C17H17N3/c1-2-10-20(14-17-4-3-9-19-12-17)13-16-7-5-15(11-18)6-8-16/h2-9,12H,1,10,13-14H2
• InChIKey: IDPHKZHUPTWXJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(prop-2-en-1-yl)(pyridin-3-ylmethyl)amino]methyl}benzonitrile
• IUPAC传统名: 4-{[prop-2-en-1-yl(pyridin-3-ylmethyl)amino]methyl}benzonitrile
• 别名: 4-{[allyl(pyridin-3-ylmethyl)amino]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0101078
• LogD (pH = 7.4): 2.6506245
• Log P: 3.0087893
• 摩尔折射率: 81.9407 cm^3
• 极化性: 31.387928 Å^3
• 极化表面积: 39.92 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: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -1.17
• 极化表面积: 39.92 Å^2
• 可自由旋转的化学键: 6