N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase ID: 767999
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1=C(CC(O1)CNC(=O)C1(Oc2ccc(cc2)C)CCNCC1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)C1(CCNCC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O3/c1-3-15-12-17(25-22-15)13-21-18(23)19(8-10-20-11-9-19)24-16-6-4-14(2)5-7-16/h4-7,17,20H,3,8-13H2,1-2H3,(H,21,23)
• InChIKey: BBEVFMOUONHSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide
• Synonyms: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.956589
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0817997
• LogD (pH = 7.4): -0.060078017
• Log P: 2.1164582
• Molar Refractivity: 95.5293 cm^3
• Polarizability: 37.56837 Å^3
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.84
• LOG S: -3.29
• Polar Surface Area: 71.95 Å^2
• Rotatable Bonds: 6