3-{2-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 641367
• 分子式: C22H20FN3O4
• 平均质量: 409.4103032
• 单一同位素质量: 409.14378436
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(c(c1)F)c1ccccc1)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C22H20FN3O4/c23-19-11-16(8-9-18(19)15-5-2-1-3-6-15)22(29)17-7-4-10-25(12-17)20(27)13-26-14-21(28)30-24-26/h1-3,5-6,8-9,11,14,17H,4,7,10,12-13H2
• InChIKey: IKBLMHDKSNZWEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-{2-[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-{3-[(2-fluoro-4-biphenylyl)carbonyl]-1-piperidinyl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

Provided by Chembridge

• LOG S: -4.88
• 极化表面积: 90.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 3.15

JChem

• 摩尔折射率: 138.6942 cm^3
• 极化性: 41.526905 Å^3
• 极化表面积: 90.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: -2.75222
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2211868
• LogD (pH = 7.4): -1.2211877
• Log P: -1.2035145