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

• ChemBase编号: 355760
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(nc2c(nc1C)cccc2)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C21H30N4O/c1-17-21(23-20-8-3-2-7-19(20)22-17)16-25-10-5-4-6-18(25)9-11-24-12-14-26-15-13-24/h2-3,7-8,18H,4-6,9-16H2,1H3
• InChIKey: PNGMLZBUAVQONA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)quinoxaline
• IUPAC传统名: 2-methyl-3-({2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}methyl)quinoxaline
• 别名: 2-methyl-3-({2-[2-(4-morpholinyl)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): -1.2916472
• LogD (pH = 7.4): 1.0177017
• Log P: 2.2235541
• 摩尔折射率: 103.8336 cm^3
• 极化性: 42.240196 Å^3
• 极化表面积: 41.49 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: 2.0
• LOG S: -2.48
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5