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

• ChemBase ID: 680783
• Molecular Formular: C25H33NO4
• Molecular Mass: 411.53382
• Monoisotopic Mass: 411.24095854
• SMILES: C1(C(=O)OCC)(CCN(Cc2cc(OCc3ccccc3)ccc2)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1cccc(c1)OCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C25H33NO4/c1-3-29-24(27)25(14-17-28-2)12-15-26(16-13-25)19-22-10-7-11-23(18-22)30-20-21-8-5-4-6-9-21/h4-11,18H,3,12-17,19-20H2,1-2H3
• InChIKey: NNBOWLVYAZHNNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8175975
• LogD (pH = 7.4): 3.5792646
• Log P: 4.264288
• Molar Refractivity: 119.358 cm^3
• Polarizability: 46.789513 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.54
• LOG S: -3.96
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8