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

• ChemBase ID: 350865
• Molecular Formular: C21H28FN3O3
• Molecular Mass: 389.4637232
• Monoisotopic Mass: 389.21146999
• SMILES: C1(C(=O)N2CC(C(=O)N(CC)CC)CCC2)ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)C1ON=C(C1)Cc1cccc(c1)F)CC
• InChI: InChI=1S/C21H28FN3O3/c1-3-24(4-2)20(26)16-8-6-10-25(14-16)21(27)19-13-18(23-28-19)12-15-7-5-9-17(22)11-15/h5,7,9,11,16,19H,3-4,6,8,10,12-14H2,1-2H3
• InChIKey: NZKWDACZBCHERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 40.030148 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.3746195
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3201022
• LogD (pH = 7.4): 2.3224661
• Log P: 2.3224964
• Molar Refractivity: 104.3636 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 4.05
• LOG S: -2.52