N-butylpiperidine-3-carboxamide hydrochloride

• ChemBase ID: 49318
• Molecular Formular: C10H21ClN2O
• Molecular Mass: 220.73954
• Monoisotopic Mass: 220.13424098
• SMILES: C(=O)(C1CNCCC1)NCCCC.Cl
• Canonical SMILES: CCCCNC(=O)C1CCCNC1.Cl
• InChI: InChI=1S/C10H20N2O.ClH/c1-2-3-7-12-10(13)9-5-4-6-11-8-9;/h9,11H,2-8H2,1H3,(H,12,13);1H
• InChIKey: CFHLAFLDIOFSTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butylpiperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-butylpiperidine-3-carboxamide hydrochloride
• Synonyms: N-butylpiperidine-3-carboxamide hydrochloride; N-Butyl-3-piperidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562383
• PubChem SID: 162054081
• PubChem CID: 47002616

CALCULATED PROPERTIES

• Acid pKa: 16.293253
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.4092667
• LogD (pH = 7.4): -1.391114
• Log P: 0.7767721
• Molar Refractivity: 53.5138 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.151

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%