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

• ChemBase ID: 485839
• Molecular Formular: C22H26N2O5
• Molecular Mass: 398.45224
• Monoisotopic Mass: 398.18417194
• SMILES: C(=O)(c1c[n+]([O-])ccc1)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc[n+](c1)[O-])Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H26N2O5/c1-3-29-21(26)22(15-17-6-8-19(28-2)9-7-17)10-13-23(14-11-22)20(25)18-5-4-12-24(27)16-18/h4-9,12,16H,3,10-11,13-15H2,1-2H3
• InChIKey: DCCOBOHFYDLPHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(ethoxycarbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[4-(ethoxycarbonyl)-4-[(4-methoxyphenyl)methyl]piperidine-1-carbonyl]pyridin-1-ium-1-olate
• Synonyms: ethyl 4-(4-methoxybenzyl)-1-[(1-oxido-3-pyridinyl)carbonyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3459345
• LogD (pH = 7.4): 1.3459371
• Log P: 1.3459373
• Molar Refractivity: 109.645 cm^3
• Polarizability: 41.474922 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.09
• LOG S: -3.33
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 4