ethyl 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carboxylate

• ChemBase ID: 537485
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: c1(nc(on1)CN1CC(C(=O)OCC)CCC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H31N3O3/c1-3-28-21(27)18-7-6-14-26(15-18)16-20-24-22(25-29-20)23(12-4-5-13-23)19-10-8-17(2)9-11-19/h8-11,18H,3-7,12-16H2,1-2H3
• InChIKey: FRZVLGDWGXKQKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7722251
• LogD (pH = 7.4): 4.790395
• Log P: 4.846156
• Molar Refractivity: 123.6466 cm^3
• Polarizability: 43.3272 Å^3
• Polar Surface Area: 68.46 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: 4.59
• LOG S: -4.93
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5