1-(oxan-4-yl)piperidine-3-carboxylic acid

• ChemBase ID: 308638
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: N1(CC(C(=O)O)CCC1)C1CCOCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C11H19NO3/c13-11(14)9-2-1-5-12(8-9)10-3-6-15-7-4-10/h9-10H,1-8H2,(H,13,14)
• InChIKey: QMIDVYBBJKCBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(oxan-4-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxylic acid

Database IDs

• CAS Number: 1158698-78-2
• MDL Number: MFCD12197637

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3555677
• LogD (pH = 7.4): -2.3507457
• Log P: -2.350606
• Molar Refractivity: 56.6915 cm^3
• Polarizability: 22.29071 Å^3
• Polar Surface Area: 49.77 Å^2