N-methyl-3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide hydrochloride

• ChemBase ID: 62194
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: C1(C(=O)NC)(Cc2cc(no2)c2ccc(cc2)C)CNCCC1.Cl
• Canonical SMILES: CNC(=O)C1(CCCNC1)Cc1onc(c1)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C18H23N3O2.ClH/c1-13-4-6-14(7-5-13)16-10-15(23-21-16)11-18(17(22)19-2)8-3-9-20-12-18;/h4-7,10,20H,3,8-9,11-12H2,1-2H3,(H,19,22);1H
• InChIKey: QMZHPJNMAVQFPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-methyl-3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}piperidine-3-carboxamide hydrochloride
• Synonyms: 3-(3-p-Tolyl-isoxazol-5-ylmethyl)-piperidine-3-carboxylic acid methylamide hydrochloride

Database IDs

• MDL Number: MFCD16621957
• PubChem SID: 162027933
• PubChem CID: 71298578

CALCULATED PROPERTIES

• Acid pKa: 15.518808
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8735804
• LogD (pH = 7.4): 0.37638474
• Log P: 2.262396
• Molar Refractivity: 90.1161 cm^3
• Polarizability: 35.767616 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false