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

• ChemBase ID: 568085
• Molecular Formular: C21H23ClN2O4
• Molecular Mass: 402.87132
• Monoisotopic Mass: 402.13463491
• SMILES: C(=O)(c1c[n+]([O-])ccc1)N1CCC(C(=O)OCC)(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc[n+](c1)[O-])Cc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN2O4/c1-2-28-20(26)21(14-16-6-3-4-8-18(16)22)9-12-23(13-10-21)19(25)17-7-5-11-24(27)15-17/h3-8,11,15H,2,9-10,12-14H2,1H3
• InChIKey: JDWLFTXMDQNBRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(2-chlorophenyl)methyl]-4-(ethoxycarbonyl)piperidine-1-carbonyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-{4-[(2-chlorophenyl)methyl]-4-(ethoxycarbonyl)piperidine-1-carbonyl}pyridin-1-ium-1-olate
• Synonyms: ethyl 4-(2-chlorobenzyl)-1-[(1-oxido-3-pyridinyl)carbonyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1076505
• LogD (pH = 7.4): 2.1076531
• Log P: 2.1076531
• Molar Refractivity: 107.9866 cm^3
• Polarizability: 40.841293 Å^3
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.89
• LOG S: -4.39
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 4