N-propylpiperidine-3-carboxamide hydrochloride

• ChemBase ID: 49292
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: C(=O)(C1CNCCC1)NCCC.Cl
• Canonical SMILES: CCCNC(=O)C1CCCNC1.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c1-2-5-11-9(12)8-4-3-6-10-7-8;/h8,10H,2-7H2,1H3,(H,11,12);1H
• InChIKey: AVWITFIQGGRIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propylpiperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-propylpiperidine-3-carboxamide hydrochloride
• Synonyms: N-propylpiperidine-3-carboxamide hydrochloride; N-Propyl-3-piperidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562368
• PubChem SID: 162054055
• PubChem CID: 47002649

CALCULATED PROPERTIES

• Acid pKa: 16.253185
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8538353
• LogD (pH = 7.4): -1.8356826
• Log P: 0.33220345
• Molar Refractivity: 48.9128 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.622

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%