6-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}quinoxaline

• ChemBase编号: 513625
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)c1cc2nccnc2cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nccn2)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H21N5O/c1-15-3-2-6-21-19(15)14-24-9-11-25(12-10-24)20(26)16-4-5-17-18(13-16)23-8-7-22-17/h2-8,13H,9-12,14H2,1H3
• InChIKey: PCNQNTBZVZPLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}quinoxaline
• IUPAC传统名: 6-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}quinoxaline
• 别名: 6-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0992721
• LogD (pH = 7.4): 1.5361246
• Log P: 1.5458844
• 摩尔折射率: 99.347 cm^3
• 极化性: 39.36254 Å^3
• 极化表面积: 62.22 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: -0.02
• LOG S: -1.73
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3