3-(2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 680591
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: C1(=O)N(CC(=O)N2CC(CCc3c(cc(cc3)F)F)CCC2)CCO1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C18H22F2N2O3/c19-15-6-5-14(16(20)10-15)4-3-13-2-1-7-21(11-13)17(23)12-22-8-9-25-18(22)24/h5-6,10,13H,1-4,7-9,11-12H2
• InChIKey: CLTKWEBNRRFYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.385876
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.506907
• LogD (pH = 7.4): 2.506907
• Log P: 2.506907
• 摩尔折射率: 87.9575 cm^3
• 极化性: 33.472195 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.59
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5