N-(2-hydroxyethyl)-N-methylpiperidine-3-carboxamide

• ChemBase ID: 268860
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: C(=O)(C1CNCCC1)N(CCO)C
• Canonical SMILES: OCCN(C(=O)C1CCCNC1)C
• InChI: InChI=1S/C9H18N2O2/c1-11(5-6-12)9(13)8-3-2-4-10-7-8/h8,10,12H,2-7H2,1H3
• InChIKey: MEBVYJXIKKBIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-methylpiperidine-3-carboxamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-methylpiperidine-3-carboxamide
• Synonyms: N-(2-hydroxyethyl)-N-methylpiperidine-3-carboxamide

Database IDs

• MDL Number: MFCD12809322
• PubChem SID: 164324770
• PubChem CID: 50988968

CALCULATED PROPERTIES

• Acid pKa: 15.574836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.1995497
• LogD (pH = 7.4): -3.1811235
• Log P: -1.0135529
• Molar Refractivity: 50.8292 cm^3
• Polarizability: 19.94658 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.251

Product Information

• Purity: 95%