3-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase编号: 395073
• 分子式: C26H29FN4O2
• 平均质量: 448.5324632
• 单一同位素质量: 448.22745441
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C26H29FN4O2/c1-17-18(2)30-24-14-20(10-11-23(24)29-17)26(33)31-13-5-6-19(16-31)9-12-25(32)28-15-21-7-3-4-8-22(21)27/h3-4,7-8,10-11,14,19H,5-6,9,12-13,15-16H2,1-2H3,(H,28,32)
• InChIKey: WMOOVKMEVATLTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-3-piperidinyl}-N-(2-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.795094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9278781
• LogD (pH = 7.4): 2.9279532
• Log P: 2.9279542
• 摩尔折射率: 124.5341 cm^3
• 极化性: 48.709396 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -6.47
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6