2-methyl-3-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)quinoxaline

• ChemBase编号: 532475
• 分子式: C22H33N5
• 平均质量: 367.53092
• 单一同位素质量: 367.27359608
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1nc2ccccc2nc1C)C
• InChI: InChI=1S/C22H33N5/c1-17-22(24-21-7-5-4-6-20(21)23-17)16-26-10-8-19(9-11-26)18(2)27-14-12-25(3)13-15-27/h4-7,18-19H,8-16H2,1-3H3
• InChIKey: XHDGHIXTFQZMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)quinoxaline
• IUPAC传统名: 2-methyl-3-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)quinoxaline
• 别名: 2-methyl-3-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}methyl)quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2771962
• LogD (pH = 7.4): -0.37387726
• Log P: 2.2044187
• 摩尔折射率: 110.8004 cm^3
• 极化性: 44.95245 Å^3
• 极化表面积: 35.5 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: 1.58
• LOG S: -2.22
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4