5-{3-[(2,4-difluorophenyl)methyl]-3-(ethoxycarbonyl)piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase编号: 450398
• 分子式: C22H21F2N3O5
• 平均质量: 445.4160464
• 单一同位素质量: 445.14492723
• SMILES: [n+]1(c2c(no1)cc(C(=O)N1CC(C(=O)OCC)(Cc3c(cc(cc3)F)F)CCC1)cc2)[O-]
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc2c(c1)no[n+]2[O-])Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H21F2N3O5/c1-2-31-21(29)22(12-15-4-6-16(23)11-17(15)24)8-3-9-26(13-22)20(28)14-5-7-19-18(10-14)25-32-27(19)30/h4-7,10-11H,2-3,8-9,12-13H2,1H3
• InChIKey: FOIBUVMTMRDTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2,4-difluorophenyl)methyl]-3-(ethoxycarbonyl)piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC传统名: 5-{3-[(2,4-difluorophenyl)methyl]-3-(ethoxycarbonyl)piperidine-1-carbonyl}-2,1,3-benzoxadiazol-1-ium-1-olate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[(1-oxido-2,1,3-benzoxadiazol-5-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5219998
• LogD (pH = 7.4): 2.522
• Log P: 2.522
• 摩尔折射率: 132.1845 cm^3
• 极化性: 41.98555 Å^3
• 极化表面积: 99.58 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: 7
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.51
• 极化表面积: 99.58 Å^2
• 可自由旋转的化学键: 4