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

• ChemBase编号: 364973
• 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(CCc3cc(c(cc3)F)F)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)CN1CCOC1=O
• InChI: InChI=1S/C18H22F2N2O3/c19-15-6-5-13(10-16(15)20)3-4-14-2-1-7-21(11-14)17(23)12-22-8-9-25-18(22)24/h5-6,10,14H,1-4,7-9,11-12H2
• InChIKey: IJCLOUSWXJYEHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{3-[2-(3,4-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: 33.46884 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: 3.17
• LOG S: -3.71
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5