N-(2-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-2-yl}ethyl)acetamide

• ChemBase编号: 837642
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(nc2c(nc1C)cccc2)CN1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C19H26N4O/c1-14-19(22-18-9-4-3-8-17(18)21-14)13-23-12-6-5-7-16(23)10-11-20-15(2)24/h3-4,8-9,16H,5-7,10-13H2,1-2H3,(H,20,24)
• InChIKey: RRLVDOVYJWMEIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-2-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[(3-methylquinoxalin-2-yl)methyl]piperidin-2-yl}ethyl)acetamide
• 别名: N-(2-{1-[(3-methyl-2-quinoxalinyl)methyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.79117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.97270226
• LogD (pH = 7.4): 0.7850276
• Log P: 1.4452729
• 摩尔折射率: 94.1336 cm^3
• 极化性: 38.25879 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.67
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5