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

• ChemBase编号: 686148
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(cc1)C(C)C)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C18H24N4O3/c1-13(2)14-5-7-15(8-6-14)19-16-4-3-9-21(10-16)17(23)11-22-12-18(24)25-20-22/h5-8,12-13,16,19H,3-4,9-11H2,1-2H3
• InChIKey: XEBGNXGEPFDHDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.7854471
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91033405
• LogD (pH = 7.4): -1.9358965
• Log P: -0.26571846
• 摩尔折射率: 126.9814 cm^3
• 极化性: 35.618702 Å^3
• 极化表面积: 85.31 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.87
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 5