3-[2-oxo-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethyl]-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 362501
• 分子式: C20H24F3N5O3
• 平均质量: 439.4314696
• 单一同位素质量: 439.18312431
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C20H24F3N5O3/c21-20(22,23)15-3-1-4-16(11-15)25-7-9-26(10-8-25)17-5-2-6-27(12-17)18(29)13-28-14-19(30)31-24-28/h1,3-4,11,14,17H,2,5-10,12-13H2
• InChIKey: DOYPHRADGQGDJQ-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]-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-[2-oxo-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethyl]-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-[2-oxo-2-(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)ethyl]-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.77249
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0985883
• LogD (pH = 7.4): -1.2769177
• Log P: -1.0954809
• 摩尔折射率: 139.0492 cm^3
• 极化性: 39.547207 Å^3
• 极化表面积: 79.76 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: 6
• 质子供体: 0
• Log P: 3.34
• LOG S: -5.26
• 极化表面积: 79.76 Å^2
• 可自由旋转的化学键: 5