1-(2,3-dimethylphenyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-4-amine

• ChemBase编号: 457388
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1c(n[nH]c1CCNC1CCN(c2c(c(ccc2)C)C)CC1)c1cnccc1
• Canonical SMILES: Cc1c(C)cccc1N1CCC(CC1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C22H28N6/c1-16-5-3-7-20(17(16)2)28-13-9-19(10-14-28)24-12-8-21-25-22(27-26-21)18-6-4-11-23-15-18/h3-7,11,15,19,24H,8-10,12-14H2,1-2H3,(H,25,26,27)
• InChIKey: PGNLUXUAJNICDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}piperidin-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}piperidin-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 9.075194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32242337
• LogD (pH = 7.4): 1.3977741
• Log P: 2.8202298
• 摩尔折射率: 125.4801 cm^3
• 极化性: 43.524933 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 2.78
• LOG S: -3.31
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6