N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}quinoxaline-5-carboxamide

• ChemBase编号: 764769
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: N1(c2c(CNC(=O)c3c4nccnc4ccc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C20H21N5O2/c26-15-5-3-11-25(13-15)19-14(4-2-8-23-19)12-24-20(27)16-6-1-7-17-18(16)22-10-9-21-17/h1-2,4,6-10,15,26H,3,5,11-13H2,(H,24,27)
• InChIKey: OOELQIMTSNVBPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}quinoxaline-5-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}quinoxaline-5-carboxamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-5-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.340008
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6783673
• LogD (pH = 7.4): 1.3351412
• Log P: 1.3581593
• 摩尔折射率: 102.1268 cm^3
• 极化性: 39.663235 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -4.57
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4