4-[3-(ethoxycarbonyl)-3-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 337824
• 分子式: C21H23FN2O4
• 平均质量: 386.4167232
• 单一同位素质量: 386.16418545
• SMILES: C1(CN(C(=O)c2cc[n+]([O-])cc2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc[n+](cc1)[O-])Cc1ccccc1F
• InChI: InChI=1S/C21H23FN2O4/c1-2-28-20(26)21(14-17-6-3-4-7-18(17)22)10-5-11-23(15-21)19(25)16-8-12-24(27)13-9-16/h3-4,6-9,12-13H,2,5,10-11,14-15H2,1H3
• InChIKey: NGCQYCUBJZSQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(ethoxycarbonyl)-3-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[3-(ethoxycarbonyl)-3-[(2-fluorophenyl)methyl]piperidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: ethyl 3-(2-fluorobenzyl)-1-(1-oxidoisonicotinoyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8022137
• LogD (pH = 7.4): 1.8022178
• Log P: 1.8022178
• 摩尔折射率: 103.2442 cm^3
• 极化性: 38.65021 Å^3
• 极化表面积: 73.55 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.74
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 4