piperidin-4-ylmethyl oxane-4-carboxylate hydrochloride

• ChemBase ID: 45718
• Molecular Formular: C12H22ClNO3
• Molecular Mass: 263.76098
• Monoisotopic Mass: 263.12882125
• SMILES: C(=O)(OCC1CCNCC1)C1CCOCC1.Cl
• Canonical SMILES: O=C(C1CCOCC1)OCC1CCNCC1.Cl
• InChI: InChI=1S/C12H21NO3.ClH/c14-12(11-3-7-15-8-4-11)16-9-10-1-5-13-6-2-10;/h10-11,13H,1-9H2;1H
• InChIKey: KKAQGBVPRYPALN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: piperidin-4-ylmethyl oxane-4-carboxylate hydrochloride
• IUPAC Traditional name: piperidin-4-ylmethyl oxane-4-carboxylate hydrochloride
• Synonyms: 4-Piperidinylmethyl tetrahydro-2H-pyran-4-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD13559745
• PubChem SID: 162050481
• PubChem CID: 53410160

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7835078
• LogD (pH = 7.4): -2.3227363
• Log P: 0.44791308
• Molar Refractivity: 61.1379 cm^3
• Polarizability: 24.372103 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false