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

• ChemBase编号: 330155
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2nc3c(nc2C)cccc3)CC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H25N5/c1-15-20(23-19-6-4-3-5-18(19)22-15)14-24-10-7-17(8-11-24)13-25-12-9-21-16(25)2/h3-6,9,12,17H,7-8,10-11,13-14H2,1-2H3
• InChIKey: JPBPLZYXDSPHQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2966433
• LogD (pH = 7.4): 1.1127441
• Log P: 1.9520712
• 摩尔折射率: 98.6936 cm^3
• 极化性: 39.632652 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.1
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4