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

• ChemBase编号: 346297
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(n(cnn1)C)CC1CCN(c2nc3c(nc2)cccc3)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C17H20N6/c1-22-12-19-21-16(22)10-13-6-8-23(9-7-13)17-11-18-14-4-2-3-5-15(14)20-17/h2-5,11-13H,6-10H2,1H3
• InChIKey: BVLAPLUVXUWHNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7258688
• LogD (pH = 7.4): 1.7276794
• Log P: 1.7277025
• 摩尔折射率: 91.0722 cm^3
• 极化性: 34.724392 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.72
• LOG S: -2.91
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3