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

• ChemBase编号: 703765
• 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)CNCC(=O)NC
• Canonical SMILES: CNC(=O)CNCC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C17H24FN3O4/c1-19-15(22)9-20-11-17(24)6-3-7-21(16(17)23)10-12-8-13(25-2)4-5-14(12)18/h4-5,8,20,24H,3,6-7,9-11H2,1-2H3,(H,19,22)
• InChIKey: JWGAUNGDVDGKKM-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]-N-methylacetamide
• IUPAC传统名: 2-[({1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]-N-methylacetamide
• 别名: N~2~-{[1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 12.448262
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.7798908
• LogD (pH = 7.4): -1.059399
• Log P: -0.46665543
• 摩尔折射率: 90.0326 cm^3
• 极化性: 34.848972 Å^3
• 极化表面积: 90.9 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: -0.47
• LOG S: -2.69
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7