3-(2-{3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 851533
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C17H20FN3O3/c18-15-5-1-3-13(9-15)6-7-14-4-2-8-20(10-14)16(22)11-21-12-17(23)24-19-21/h1,3,5,9,12,14H,2,4,6-8,10-11H2
• InChIKey: BIACVQBJOMKLBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: -2.7521982
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.613389
• LogD (pH = 7.4): -1.61339
• Log P: -1.5941824
• 摩尔折射率: 117.4236 cm^3
• 极化性: 32.36585 Å^3
• 极化表面积: 73.28 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: 0
• Log P: 2.31
• LOG S: -3.61
• 极化表面积: 73.28 Å^2
• 可自由旋转的化学键: 6