3-[2-oxo-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 460191
• 分子式: C21H27F3N4O3
• 平均质量: 440.4592896
• 单一同位素质量: 440.2035254
• SMILES: C1(=O)N(CC(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)CN1CCOC1=O
• InChI: InChI=1S/C21H27F3N4O3/c22-21(23,24)16-3-1-4-17(13-16)25-7-9-26(10-8-25)18-5-2-6-27(14-18)19(29)15-28-11-12-31-20(28)30/h1,3-4,13,18H,2,5-12,14-15H2
• InChIKey: ADMHIWIBPIDTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-oxo-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-oxo-2-(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.373013
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.015273759
• LogD (pH = 7.4): 1.663373
• Log P: 2.0835202
• 摩尔折射率: 109.3667 cm^3
• 极化性: 40.864502 Å^3
• 极化表面积: 56.33 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.84
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4