N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 858425
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCCN1C(CO)CCCC1)O
• Canonical SMILES: OCC1CCCCN1CCNC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C19H26N4O3/c24-13-14-5-3-4-11-23(14)12-10-20-18(25)9-8-17-19(26)22-16-7-2-1-6-15(16)21-17/h1-2,6-7,14,24H,3-5,8-13H2,(H,20,25)(H,22,26)
• InChIKey: ARCQYNPFBXXUJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-3-(3-hydroxyquinoxalin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.042835
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4883462
• LogD (pH = 7.4): 0.28439462
• Log P: 1.2016127
• 摩尔折射率: 98.0721 cm^3
• 极化性: 39.54216 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.61
• LOG S: -3.19
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7