N-methyl-N-(oxan-4-ylmethyl)piperidine-3-carboxamide hydrochloride

• ChemBase ID: 48986
• Molecular Formular: C13H25ClN2O2
• Molecular Mass: 276.8028
• Monoisotopic Mass: 276.16045573
• SMILES: C(=O)(N(CC1CCOCC1)C)C1CNCCC1.Cl
• Canonical SMILES: CN(C(=O)C1CCCNC1)CC1CCOCC1.Cl
• InChI: InChI=1S/C13H24N2O2.ClH/c1-15(10-11-4-7-17-8-5-11)13(16)12-3-2-6-14-9-12;/h11-12,14H,2-10H2,1H3;1H
• InChIKey: QZSGMCSJEAQELP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(oxan-4-ylmethyl)piperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-methyl-N-(oxan-4-ylmethyl)piperidine-3-carboxamide hydrochloride
• Synonyms: N-Methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-3-piperidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562220
• PubChem SID: 162053749
• PubChem CID: 53410899

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0876615
• LogD (pH = 7.4): -2.069235
• Log P: 0.098335996
• Molar Refractivity: 67.8304 cm^3
• Polarizability: 26.645468 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false