ethyl 4-[(4-methoxyphenyl)methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxylate

• ChemBase ID: 410673
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: c1(noc(c1)C)C(=O)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1noc(c1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H26N2O5/c1-4-27-20(25)21(14-16-5-7-17(26-3)8-6-16)9-11-23(12-10-21)19(24)18-13-15(2)28-22-18/h5-8,13H,4,9-12,14H2,1-3H3
• InChIKey: AKEQJEUAIMLHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(4-methoxyphenyl)methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-[(4-methoxyphenyl)methyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine-4-carboxylate
• Synonyms: ethyl 4-(4-methoxybenzyl)-1-[(5-methyl-3-isoxazolyl)carbonyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7737236
• LogD (pH = 7.4): 2.7737236
• Log P: 2.7737236
• Molar Refractivity: 104.7093 cm^3
• Polarizability: 39.687317 Å^3
• Polar Surface Area: 81.87 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: 1.96
• LOG S: -3.25
• Polar Surface Area: 81.87 Å^2
• Rotatable Bonds: 4