1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 540519
• 分子式: C16H21FN2O3
• 平均质量: 308.3479432
• 单一同位素质量: 308.15362076
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN1OCCC1)O
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CN1CCCO1
• InChI: InChI=1S/C16H21FN2O3/c17-14-5-3-13(4-6-14)11-18-8-1-7-16(21,15(18)20)12-19-9-2-10-22-19/h3-6,21H,1-2,7-12H2
• InChIKey: WYNRCKPGWAWZHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-3-hydroxy-3-(1,2-oxazolidin-2-ylmethyl)piperidin-2-one
• 别名: 1-(4-fluorobenzyl)-3-hydroxy-3-(2-isoxazolidinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.360722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68071556
• LogD (pH = 7.4): 0.68084043
• Log P: 0.68084687
• 摩尔折射率: 79.9092 cm^3
• 极化性: 31.040619 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: -1.82
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4