3-[2-oxo-2-(3-{[(4-phenylphenyl)formamido]methyl}piperidin-1-yl)ethyl]-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 316793
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccc(cc1)c1ccccc1)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C23H24N4O4/c28-21(15-27-16-22(29)31-25-27)26-12-4-5-17(14-26)13-24-23(30)20-10-8-19(9-11-20)18-6-2-1-3-7-18/h1-3,6-11,16-17H,4-5,12-15H2,(H-,24,25,29,30)
• InChIKey: QQNLIRXIQLTMJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(3-{[(4-phenylphenyl)formamido]methyl}piperidin-1-yl)ethyl]-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-[2-oxo-2-(3-{[(4-phenylphenyl)formamido]methyl}piperidin-1-yl)ethyl]-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-[2-(3-{[(4-biphenylylcarbonyl)amino]methyl}-1-piperidinyl)-2-oxoethyl]-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.7557664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9607898
• LogD (pH = 7.4): -1.9607905
• Log P: -2.019992
• 摩尔折射率: 146.6481 cm^3
• 极化性: 44.617695 Å^3
• 极化表面积: 102.38 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: 1.75
• LOG S: -3.77
• 极化表面积: 102.38 Å^2
• 可自由旋转的化学键: 7