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

• ChemBase ID: 536638
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(ethoxycarbonyl)-3-(2-phenoxyethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[3-(ethoxycarbonyl)-3-(2-phenoxyethyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• Synonyms: ethyl 1-[(1-oxido-3-pyridinyl)carbonyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4231822
• LogD (pH = 7.4): 1.423185
• Log P: 1.423185
• Molar Refractivity: 109.1214 cm^3
• Polarizability: 41.477573 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.37
• LOG S: -4.13
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 6