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

• ChemBase编号: 639014
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(N2CCOCC2)CCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C19H26N4O/c1-15-19(21-18-7-3-2-6-17(18)20-15)14-22-8-4-5-16(13-22)23-9-11-24-12-10-23/h2-3,6-7,16H,4-5,8-14H2,1H3
• InChIKey: BEFUEASUOVPZJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}quinoxaline
• IUPAC传统名: 2-methyl-3-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}quinoxaline
• 别名: 2-methyl-3-{[3-(4-morpholinyl)-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): -0.76723856
• LogD (pH = 7.4): 1.012805
• Log P: 1.7190259
• 摩尔折射率: 94.3672 cm^3
• 极化性: 38.548405 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -0.56
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3