3-{2-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 387278
• 分子式: C18H20F3N3O4
• 平均质量: 399.3643096
• 单一同位素质量: 399.1405908
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C[n+]1noc(c1)[O-])Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O4/c19-18(20,21)14-4-2-1-3-13(14)9-17(12-25)5-7-23(8-6-17)15(26)10-24-11-16(27)28-22-24/h1-4,11,25H,5-10,12H2
• InChIKey: KFXWWCXBUSCYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-{2-[4-(hydroxymethyl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-{4-(hydroxymethyl)-4-[2-(trifluoromethyl)benzyl]-1-piperidinyl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7522318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3814888
• LogD (pH = 7.4): -2.3814898
• Log P: -2.3592434
• 摩尔折射率: 124.9067 cm^3
• 极化性: 34.560516 Å^3
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.27
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 6