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

• ChemBase编号: 416307
• 分子式: C16H22FN3O4
• 平均质量: 339.3619832
• 单一同位素质量: 339.15943442
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCC(=O)N
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CNCC(=O)N)F
• InChI: InChI=1S/C16H22FN3O4/c1-24-12-3-4-13(17)11(7-12)9-20-6-2-5-16(23,15(20)22)10-19-8-14(18)21/h3-4,7,19,23H,2,5-6,8-10H2,1H3,(H2,18,21)
• InChIKey: GWYYDIFYZYZBJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44893
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.9615052
• LogD (pH = 7.4): -1.2481934
• Log P: -0.6903315
• 摩尔折射率: 85.1359 cm^3
• 极化性: 33.022785 Å^3
• 极化表面积: 104.89 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: 5
• 质子供体: 3
• Log P: -0.66
• LOG S: -2.42
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 7