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

• ChemBase编号: 512179
• 分子式: C16H20F2N2O3
• 平均质量: 326.3384064
• 单一同位素质量: 326.14419895
• SMILES: C1(C(=O)N(Cc2c(c(F)ccc2)F)CCC1)(CN1OCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCO1)Cc1cccc(c1F)F
• InChI: InChI=1S/C16H20F2N2O3/c17-13-5-1-4-12(14(13)18)10-19-7-2-6-16(22,15(19)21)11-20-8-3-9-23-20/h1,4-5,22H,2-3,6-11H2
• InChIKey: POPUFBXMWACROZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.360692
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8234365
• LogD (pH = 7.4): 0.8235426
• Log P: 0.8235488
• 摩尔折射率: 80.1256 cm^3
• 极化性: 30.794676 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: 1.82
• LOG S: -2.08
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4