N,N-diethyl-1-[3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]piperidine-3-carboxamide

• ChemBase ID: 333679
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: C1(C(=O)N2CC(C(=O)N(CC)CC)CCC2)ON=C(C1)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)C1ON=C(C1)CCc1ccccc1)CC
• InChI: InChI=1S/C22H31N3O3/c1-3-24(4-2)21(26)18-11-8-14-25(16-18)22(27)20-15-19(23-28-20)13-12-17-9-6-5-7-10-17/h5-7,9-10,18,20H,3-4,8,11-16H2,1-2H3
• InChIKey: QEEDTWHYYWJGSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385118
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6141806
• LogD (pH = 7.4): 2.6242335
• Log P: 2.6243632
• Molar Refractivity: 108.7482 cm^3
• Polarizability: 42.09962 Å^3
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.35
• LOG S: -2.7
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 5