N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)quinoxaline-5-carboxamide

• ChemBase编号: 749515
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(C(=O)N(CC2CN(CCC2)C)CCc2ccccc2)c2nccnc2ccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cccc2c1nccn2)CCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-27-15-6-9-20(17-27)18-28(16-12-19-7-3-2-4-8-19)24(29)21-10-5-11-22-23(21)26-14-13-25-22/h2-5,7-8,10-11,13-14,20H,6,9,12,15-18H2,1H3
• InChIKey: YXVYKYJKFWQDLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)quinoxaline-5-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)quinoxaline-5-carboxamide
• 别名: N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)quinoxaline-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.07294551
• LogD (pH = 7.4): 1.7594233
• Log P: 3.1391687
• 摩尔折射率: 115.8601 cm^3
• 极化性: 45.90561 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.54
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6