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

• ChemBase编号: 777662
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(nc2c(nc1C)cccc2)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C21H27N5/c1-16-21(24-20-9-4-3-8-19(20)23-16)15-26-12-6-5-7-18(26)10-13-25-14-11-22-17(25)2/h3-4,8-9,11,14,18H,5-7,10,12-13,15H2,1-2H3
• InChIKey: FOYPLVUPKVKTKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9769081
• LogD (pH = 7.4): 1.3507209
• Log P: 2.4534018
• 摩尔折射率: 103.1212 cm^3
• 极化性: 41.478737 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.62
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5