N-ethylpiperidine-3-carboxamide hydrochloride

• ChemBase ID: 49250
• Molecular Formular: C8H17ClN2O
• Molecular Mass: 192.68638
• Monoisotopic Mass: 192.10294085
• SMILES: C(=O)(C1CNCCC1)NCC.Cl
• Canonical SMILES: CCNC(=O)C1CCCNC1.Cl
• InChI: InChI=1S/C8H16N2O.ClH/c1-2-10-8(11)7-4-3-5-9-6-7;/h7,9H,2-6H2,1H3,(H,10,11);1H
• InChIKey: DHJDLUKPYJULQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethylpiperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-ethylpiperidine-3-carboxamide hydrochloride
• Synonyms: N-Ethyl-3-piperidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562352
• PubChem SID: 162054013
• PubChem CID: 53410852

CALCULATED PROPERTIES

• Acid pKa: 16.215025
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3763578
• LogD (pH = 7.4): -2.358205
• Log P: -0.19031896
• Molar Refractivity: 44.3888 cm^3
• Polarizability: 17.470844 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false