2-methyl-3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinoxaline

• ChemBase编号: 567119
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H24N4O/c1-16-21(24-20-9-3-2-8-19(20)23-16)14-25-11-5-7-18(13-25)26-15-17-6-4-10-22-12-17/h2-4,6,8-10,12,18H,5,7,11,13-15H2,1H3
• InChIKey: VCUQGJVJALGQNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinoxaline
• IUPAC传统名: 2-methyl-3-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinoxaline
• 别名: 2-methyl-3-{[3-(3-pyridinylmethoxy)-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): 0.42975855
• LogD (pH = 7.4): 2.067431
• Log P: 2.378707
• 摩尔折射率: 100.7728 cm^3
• 极化性: 40.923664 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 2.01
• LOG S: -1.15
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5