N-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide hydrochloride

• ChemBase ID: 48990
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: C(=O)(N(CCO)C)C1CCNCC1.Cl
• Canonical SMILES: OCCN(C(=O)C1CCNCC1)C.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-11(6-7-12)9(13)8-2-4-10-5-3-8;/h8,10,12H,2-7H2,1H3;1H
• InChIKey: RHMJQWGDEIACCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-methylpiperidine-4-carboxamide hydrochloride
• Synonyms: N-(2-Hydroxyethyl)-N-methyl-4-piperidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562221
• PubChem SID: 162053753
• PubChem CID: 53410695

CALCULATED PROPERTIES

• Acid pKa: 15.574838
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.395432
• LogD (pH = 7.4): -3.8109958
• Log P: -1.1694603
• Molar Refractivity: 50.9832 cm^3
• Polarizability: 19.94658 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false