4-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine hydrochloride

• ChemBase ID: 55484
• Molecular Formular: C9H16ClN3O
• Molecular Mass: 217.69584
• Monoisotopic Mass: 217.09818983
• SMILES: N1CCC(CC1)(C)c1nnc(o1)C.Cl
• Canonical SMILES: CC1(CCNCC1)c1nnc(o1)C.Cl
• InChI: InChI=1S/C9H15N3O.ClH/c1-7-11-12-8(13-7)9(2)3-5-10-6-4-9;/h10H,3-6H2,1-2H3;1H
• InChIKey: XMWSJATXXFSRGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine hydrochloride
• IUPAC Traditional name: 4-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine hydrochloride
• Synonyms: 4-Methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)-piperidine hydrochloride

Database IDs

• MDL Number: MFCD18071349
• PubChem SID: 162060247
• PubChem CID: 56773589

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3419843
• LogD (pH = 7.4): -2.449295
• Log P: -0.13959281
• Molar Refractivity: 50.7976 cm^3
• Polarizability: 18.985708 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false