1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 641770
• 分子式: C18H23F2N3O4
• 平均质量: 383.3897264
• 单一同位素质量: 383.16566267
• SMILES: C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNCC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F2N3O4/c19-14-3-2-13(10-15(14)20)11-23-6-1-4-18(26,16(23)24)12-21-5-7-22-8-9-27-17(22)25/h2-3,10,21,26H,1,4-9,11-12H2
• InChIKey: GKURXTQAFNSIOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(3,4-difluorobenzyl)-3-hydroxy-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451071
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2255685
• LogD (pH = 7.4): -0.5797584
• Log P: 0.6323061
• 摩尔折射率: 92.9272 cm^3
• 极化性: 35.749226 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -3.3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7