3-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 676299
• 分子式: C17H19F2N3O3
• 平均质量: 351.3478664
• 单一同位素质量: 351.13944792
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C17H19F2N3O3/c18-14-4-1-5-15(19)13(14)7-6-12-3-2-8-21(9-12)16(23)10-22-11-17(24)25-20-22/h1,4-5,11-12H,2-3,6-10H2
• InChIKey: CRGOYQXDYNQTIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-(2-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-{3-[2-(2,6-difluorophenyl)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): -1.470687
• LogD (pH = 7.4): -1.4706881
• Log P: -1.451526
• 摩尔折射率: 117.64 cm^3
• 极化性: 32.147484 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: 2.46
• LOG S: -3.87
• 极化表面积: 73.28 Å^2
• 可自由旋转的化学键: 6