1-[(2-fluorophenyl)methyl]-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 598210
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN1OCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCO1)Cc1ccccc1F
• InChI: InChI=1S/C16H21FN2O3/c17-14-6-2-1-5-13(14)11-18-8-3-7-16(21,15(18)20)12-19-9-4-10-22-19/h1-2,5-6,21H,3-4,7-12H2
• InChIKey: JDSOKFSVJHTNER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.360693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6807309
• LogD (pH = 7.4): 0.6808406
• Log P: 0.68084687
• 摩尔折射率: 79.9092 cm^3
• 极化性: 31.040476 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -1.76
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4