N-(oxan-4-ylmethyl)piperidine-2-carboxamide hydrochloride

• ChemBase ID: 50066
• Molecular Formular: C12H23ClN2O2
• Molecular Mass: 262.77622
• Monoisotopic Mass: 262.14480567
• SMILES: C(=O)(NCC1CCOCC1)C1NCCCC1.Cl
• Canonical SMILES: O=C(C1CCCCN1)NCC1CCOCC1.Cl
• InChI: InChI=1S/C12H22N2O2.ClH/c15-12(11-3-1-2-6-13-11)14-9-10-4-7-16-8-5-10;/h10-11,13H,1-9H2,(H,14,15);1H
• InChIKey: VDKDSVLQTWWQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-ylmethyl)piperidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(oxan-4-ylmethyl)piperidine-2-carboxamide hydrochloride
• Synonyms: N-(Tetrahydro-2H-pyran-4-ylmethyl)-2-piperidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562872
• PubChem SID: 162054829
• PubChem CID: 53410767

CALCULATED PROPERTIES

• Acid pKa: 15.754501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8171296
• LogD (pH = 7.4): -1.2970835
• Log P: 0.18594755
• Molar Refractivity: 62.6777 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false