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

• ChemBase编号: 339057
• 分子式: C21H21N7
• 平均质量: 371.43834
• 单一同位素质量: 371.18584371
• SMILES: n1nc(cn1CC1CN(c2nc3c(nc2)cccc3)CCC1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nnn(c1)CC1CCCN(C1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H21N7/c1-2-8-19-18(7-1)23-12-21(24-19)27-10-4-5-16(13-27)14-28-15-20(25-26-28)17-6-3-9-22-11-17/h1-3,6-9,11-12,15-16H,4-5,10,13-14H2
• InChIKey: WZKKTMXXUXCBAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1607423
• LogD (pH = 7.4): 3.1758113
• Log P: 3.1760073
• 摩尔折射率: 118.3004 cm^3
• 极化性: 43.050594 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.4
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4