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

• ChemBase编号: 665516
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: C1(=O)N(CC(=O)N2CC(CCc3c(F)cccc3)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1F)CN1CCOC1=O
• InChI: InChI=1S/C18H23FN2O3/c19-16-6-2-1-5-15(16)8-7-14-4-3-9-20(12-14)17(22)13-21-10-11-24-18(21)23/h1-2,5-6,14H,3-4,7-13H2
• InChIKey: JEMSDEJBSHRSPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{3-[2-(2-fluorophenyl)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): 2.3642051
• LogD (pH = 7.4): 2.3642051
• Log P: 2.3642051
• 摩尔折射率: 87.7411 cm^3
• 极化性: 33.718544 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: 3.1
• LOG S: -2.98
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5