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

• ChemBase编号: 461354
• 分子式: C18H24FN3O4
• 平均质量: 365.3992632
• 单一同位素质量: 365.17508448
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCCN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1CCNCC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C18H24FN3O4/c19-15-5-2-1-4-14(15)12-22-8-3-6-18(25,16(22)23)13-20-7-9-21-10-11-26-17(21)24/h1-2,4-5,20,25H,3,6-13H2
• InChIKey: JQECEFYLGIXWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-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: 12.451042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3682704
• LogD (pH = 7.4): -0.7224603
• Log P: 0.48960415
• 摩尔折射率: 92.7108 cm^3
• 极化性: 35.981373 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: 0.03
• LOG S: -3.2
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7