3-{2-[3-(ethoxycarbonyl)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 351202
• 分子式: C19H22FN3O5
• 平均质量: 391.3934832
• 单一同位素质量: 391.15434904
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(C(=O)OCC)(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C[n+]1noc(c1)[O-])Cc1ccc(cc1)F
• InChI: InChI=1S/C19H22FN3O5/c1-2-27-18(26)19(10-14-4-6-15(20)7-5-14)8-3-9-22(13-19)16(24)11-23-12-17(25)28-21-23/h4-7,12H,2-3,8-11,13H2,1H3
• InChIKey: KGFPXINCPNBQAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(ethoxycarbonyl)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-{2-[3-(ethoxycarbonyl)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-{2-[3-(ethoxycarbonyl)-3-(4-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.752167
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9855622
• LogD (pH = 7.4): -1.9855632
• Log P: -1.9649844
• 摩尔折射率: 128.4556 cm^3
• 极化性: 36.970436 Å^3
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.18
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 6