2-{[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-3-methylquinoxaline

• ChemBase编号: 503615
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(nc2c(nc1C)cccc2)CN1C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C22H26N4O/c1-16-14-26(18-8-10-19(27-3)11-9-18)13-12-25(16)15-22-17(2)23-20-6-4-5-7-21(20)24-22/h4-11,16H,12-15H2,1-3H3
• InChIKey: UATKCWXRNZOKCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-3-methylquinoxaline
• IUPAC传统名: 2-{[4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}-3-methylquinoxaline
• 别名: 2-{[4-(4-methoxyphenyl)-2-methyl-1-piperazinyl]methyl}-3-methylquinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8616694
• LogD (pH = 7.4): 3.2797585
• Log P: 3.4504607
• 摩尔折射率: 107.493 cm^3
• 极化性: 42.96112 Å^3
• 极化表面积: 41.49 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: 3.14
• LOG S: -3.52
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4