1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 116151
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: n1c(onc1C)CN1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C10H15N3O3/c1-7-11-9(16-12-7)6-13-4-2-8(3-5-13)10(14)15/h8H,2-6H2,1H3,(H,14,15)
• InChIKey: DSYNSYHZHZXSOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107023
• PubChem CID: 43414257

CALCULATED PROPERTIES

• Acid pKa: 3.5105183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3760815
• LogD (pH = 7.4): -2.6636605
• Log P: -2.3794415
• Molar Refractivity: 57.5501 cm^3
• Polarizability: 21.510313 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.141

Product Information

• Purity: 95+%
• Salt Data: HCl