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

• ChemBase编号: 471719
• 分子式: C16H19F2N3O3
• 平均质量: 339.3371664
• 单一同位素质量: 339.13944792
• SMILES: C1(=O)N(CC(=O)N2CC(Nc3cc(c(cc3)F)F)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CN1CCOC1=O
• InChI: InChI=1S/C16H19F2N3O3/c17-13-4-3-11(8-14(13)18)19-12-2-1-5-20(9-12)15(22)10-21-6-7-24-16(21)23/h3-4,8,12,19H,1-2,5-7,9-10H2
• InChIKey: SPESVUNJCVFIKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.372972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.000426
• LogD (pH = 7.4): 1.0085852
• Log P: 1.0086902
• 摩尔折射率: 83.5409 cm^3
• 极化性: 31.072533 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4