1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 668969
• 分子式: C17H23FN2O4
• 平均质量: 338.3739232
• 单一同位素质量: 338.16418545
• SMILES: C1(C(=O)N(Cc2c(ccc(c2)OC)F)CCC1)(CN1OCCC1)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1=O)(O)CN1CCCO1)F
• InChI: InChI=1S/C17H23FN2O4/c1-23-14-4-5-15(18)13(10-14)11-19-7-2-6-17(22,16(19)21)12-20-8-3-9-24-20/h4-5,10,22H,2-3,6-9,11-12H2,1H3
• InChIKey: RDLSDLYMXDGFBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-hydroxy-3-(2-isoxazolidinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.360692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5230623
• LogD (pH = 7.4): 0.5231694
• Log P: 0.5231756
• 摩尔折射率: 86.3724 cm^3
• 极化性: 33.587135 Å^3
• 极化表面积: 62.24 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: 1.81
• LOG S: -1.41
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 4