N,N-diethyl-1-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine-4-carboxamide

• ChemBase ID: 415352
• Molecular Formular: C21H28FN3O3
• Molecular Mass: 389.4637232
• Monoisotopic Mass: 389.21146999
• SMILES: C1(C(=O)N2CCC(C(=O)N(CC)CC)CC2)ON=C(C1)Cc1ccc(F)cc1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C(=O)C1ON=C(C1)Cc1ccc(cc1)F)CC
• InChI: InChI=1S/C21H28FN3O3/c1-3-24(4-2)20(26)16-9-11-25(12-10-16)21(27)19-14-18(23-28-19)13-15-5-7-17(22)8-6-15/h5-8,16,19H,3-4,9-14H2,1-2H3
• InChIKey: YUQQAEYGXJTPTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-{3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carbonyl}piperidine-4-carboxamide
• Synonyms: N,N-diethyl-1-{[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.380575
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1647778
• LogD (pH = 7.4): 2.1665661
• Log P: 2.166589
• Molar Refractivity: 104.5176 cm^3
• Polarizability: 40.03016 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -2.33
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 4