2-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)benzonitrile

• ChemBase编号: 674338
• 分子式: C22H20N4
• 平均质量: 340.421
• 单一同位素质量: 340.16879666
• SMILES: N1(Cc2c(C#N)cccc2)CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C22H20N4/c23-14-19-3-1-2-4-20(19)15-26-12-8-21(16-26)18-7-11-25-22(13-18)17-5-9-24-10-6-17/h1-7,9-11,13,21H,8,12,15-16H2
• InChIKey: LADFUUYHCAHDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({3-[2-(pyridin-4-yl)pyridin-4-yl]pyrrolidin-1-yl}methyl)benzonitrile
• 别名: 2-{[3-(2,4'-bipyridin-4-yl)pyrrolidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4519308
• LogD (pH = 7.4): 2.2598648
• Log P: 3.2730439
• 摩尔折射率: 102.8803 cm^3
• 极化性: 40.913914 Å^3
• 极化表面积: 52.81 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: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.46
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 4