ethyl 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase ID: 533099
• Molecular Formular: C25H33NO5
• Molecular Mass: 427.53322
• Monoisotopic Mass: 427.23587316
• SMILES: C1(C(=O)OCC)(CCN(Cc2cc(OCCO)ccc2)CC1)CCOc1ccccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)(CCOc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C25H33NO5/c1-2-29-24(28)25(13-17-30-22-8-4-3-5-9-22)11-14-26(15-12-25)20-21-7-6-10-23(19-21)31-18-16-27/h3-10,19,27H,2,11-18,20H2,1H3
• InChIKey: BUYLVGOAHKLHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[3-(2-hydroxyethoxy)benzyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0923958
• LogD (pH = 7.4): 2.8542736
• Log P: 3.5407379
• Molar Refractivity: 120.5464 cm^3
• Polarizability: 47.394543 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.9
• LOG S: -3.9
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 10