N-[3-(4-methylpiperazin-1-yl)propyl]quinoxaline-5-carboxamide

• ChemBase编号: 779915
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c2nccnc2ccc1)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C17H23N5O/c1-21-10-12-22(13-11-21)9-3-6-20-17(23)14-4-2-5-15-16(14)19-8-7-18-15/h2,4-5,7-8H,3,6,9-13H2,1H3,(H,20,23)
• InChIKey: HCSVGARQXOXVPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methylpiperazin-1-yl)propyl]quinoxaline-5-carboxamide
• IUPAC传统名: N-[3-(4-methylpiperazin-1-yl)propyl]quinoxaline-5-carboxamide
• 别名: N-[3-(4-methylpiperazin-1-yl)propyl]quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.571559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5568442
• LogD (pH = 7.4): -0.80056214
• Log P: 0.29911858
• 摩尔折射率: 90.3601 cm^3
• 极化性: 35.959503 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 0.78
• LOG S: -2.15
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5