ethyl 4-(2-phenoxyethyl)-1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate

• ChemBase ID: 498610
• Molecular Formular: C23H32N2O5
• Molecular Mass: 416.51058
• Monoisotopic Mass: 416.23112213
• SMILES: C1(C(=O)N2CCC(C(=O)OCC)(CC2)CCOc2ccccc2)ON=C(C1)C(C)C
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C23H32N2O5/c1-4-28-22(27)23(12-15-29-18-8-6-5-7-9-18)10-13-25(14-11-23)21(26)20-16-19(17(2)3)24-30-20/h5-9,17,20H,4,10-16H2,1-3H3
• InChIKey: ZDPMPXJEHPXHSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-phenoxyethyl)-1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Log P: 3.479802
• Molar Refractivity: 112.4762 cm^3
• Polarizability: 44.269596 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 15.382844
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4745688
• LogD (pH = 7.4): 3.4797356

供应商提供(Chembridge)

• Log P: 4.28
• LOG S: -3.16
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0