3-[3-(ethoxycarbonyl)-3-(2-phenoxyethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 536638
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: N1(C(=O)c2c[n+]([O-])ccc2)CC(C(=O)OCC)(CCOc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc[n+](c1)[O-])CCOc1ccccc1
• InChI: InChI=1S/C22H26N2O5/c1-2-28-21(26)22(12-15-29-19-9-4-3-5-10-19)11-7-13-23(17-22)20(25)18-8-6-14-24(27)16-18/h3-6,8-10,14,16H,2,7,11-13,15,17H2,1H3
• InChIKey: AJGGESKXOSATIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(ethoxycarbonyl)-3-(2-phenoxyethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 3-[3-(ethoxycarbonyl)-3-(2-phenoxyethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• 别名: ethyl 1-[(1-oxido-3-pyridinyl)carbonyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4231822
• LogD (pH = 7.4): 1.423185
• Log P: 1.423185
• 摩尔折射率: 109.1214 cm^3
• 极化性: 41.477573 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -4.13
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6