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

• ChemBase编号: 396646
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(nnc[nH]1)C1CN(Cc2c(C#N)cccc2)CCC1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C15H17N5/c16-8-12-4-1-2-5-13(12)9-20-7-3-6-14(10-20)15-17-11-18-19-15/h1-2,4-5,11,14H,3,6-7,9-10H2,(H,17,18,19)
• InChIKey: AZTMZRRGVINNBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzonitrile
• 别名: 2-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 10.709882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99983644
• LogD (pH = 7.4): 0.70590705
• Log P: 1.2404915
• 摩尔折射率: 79.5762 cm^3
• 极化性: 29.45163 Å^3
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.12
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 3