2-methyl-3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]quinoxaline

• ChemBase编号: 495335
• 分子式: C16H19N3
• 平均质量: 253.34216
• 单一同位素质量: 253.15789762
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC=C(CC1)C
• Canonical SMILES: CC1=CCN(CC1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C16H19N3/c1-12-7-9-19(10-8-12)11-16-13(2)17-14-5-3-4-6-15(14)18-16/h3-7H,8-11H2,1-2H3
• InChIKey: CSXYHZANBDYNDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]quinoxaline
• IUPAC传统名: 2-methyl-3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]quinoxaline
• 别名: 2-methyl-3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]quinoxaline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3503958
• LogD (pH = 7.4): 1.987423
• Log P: 2.3410304
• 摩尔折射率: 77.449 cm^3
• 极化性: 31.348026 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.34
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 2