3-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]propanamide

• ChemBase编号: 448306
• 分子式: C17H24FN3O4
• 平均质量: 353.3885632
• 单一同位素质量: 353.17508448
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCCC(=O)N
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCCC(=O)N)F
• InChI: InChI=1S/C17H24FN3O4/c1-25-13-3-4-14(18)12(9-13)10-21-8-2-6-17(24,16(21)23)11-20-7-5-15(19)22/h3-4,9,20,24H,2,5-8,10-11H2,1H3,(H2,19,22)
• InChIKey: UGOFTSJIFKNFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]propanamide
• IUPAC传统名: 3-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]propanamide
• 别名: N~3~-{[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 12.4513445
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.377909
• LogD (pH = 7.4): -1.7784387
• Log P: -0.45331874
• 摩尔折射率: 89.8353 cm^3
• 极化性: 34.848972 Å^3
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.83
• LOG S: -2.38
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 8