2-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)benzonitrile

• ChemBase编号: 829423
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: n1(c(nnc1)CC1CCN(Cc2c(C#N)cccc2)CC1)c1ccccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C22H23N5/c23-15-19-6-4-5-7-20(19)16-26-12-10-18(11-13-26)14-22-25-24-17-27(22)21-8-2-1-3-9-21/h1-9,17-18H,10-14,16H2
• InChIKey: ASNKKWRYXKSNEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-({4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)benzonitrile
• 别名: 2-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-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): 0.9797401
• LogD (pH = 7.4): 2.683432
• Log P: 3.15482
• 摩尔折射率: 119.2989 cm^3
• 极化性: 41.59801 Å^3
• 极化表面积: 57.74 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.59
• 极化表面积: 57.74 Å^2
• 可自由旋转的化学键: 5