(4S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-phenyl-1,3-oxazolidin-2-one

• ChemBase编号: 441172
• 分子式: C16H18F2N2O3
• 平均质量: 324.3225264
• 单一同位素质量: 324.12854889
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1CCC(CC1)(F)F
• Canonical SMILES: O=C1OC[C@@H](N1CC(=O)N1CCC(CC1)(F)F)c1ccccc1
• InChI: InChI=1S/C16H18F2N2O3/c17-16(18)6-8-19(9-7-16)14(21)10-20-13(11-23-15(20)22)12-4-2-1-3-5-12/h1-5,13H,6-11H2/t13-/m1/s1
• InChIKey: JTTOWWOGSXLYKD-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-phenyl-1,3-oxazolidin-2-one
• IUPAC传统名: (4S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-phenyl-1,3-oxazolidin-2-one
• 别名: (4S)-3-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-4-phenyl-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.358553
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.837187
• LogD (pH = 7.4): 1.837187
• Log P: 1.837187
• 摩尔折射率: 77.4995 cm^3
• 极化性: 29.960804 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.01
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3