N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}quinoxaline-5-carboxamide

• ChemBase编号: 658267
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c2nccnc2ccc1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C17H22N4O2/c22-12-13-4-1-2-10-21(13)11-9-20-17(23)14-5-3-6-15-16(14)19-8-7-18-15/h3,5-8,13,22H,1-2,4,9-12H2,(H,20,23)
• InChIKey: RWAHZEFZWDOKSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}quinoxaline-5-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}quinoxaline-5-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}quinoxaline-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.448552
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9895326
• LogD (pH = 7.4): -0.21585976
• Log P: 0.61207044
• 摩尔折射率: 87.5491 cm^3
• 极化性: 35.041977 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 1.64
• LOG S: -2.89
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5