N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 261150
• Molecular Formular: C13H25N3O
• Molecular Mass: 239.3571
• Monoisotopic Mass: 239.19976244
• SMILES: C(=O)(NCC1N(CCC1)CC)C1CCNCC1
• Canonical SMILES: CCN1CCCC1CNC(=O)C1CCNCC1
• InChI: InChI=1S/C13H25N3O/c1-2-16-9-3-4-12(16)10-15-13(17)11-5-7-14-8-6-11/h11-12,14H,2-10H2,1H3,(H,15,17)
• InChIKey: BYWOQNBPMOCDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide
• Synonyms: N-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD08442879
• PubChem SID: 164317060
• PubChem CID: 16769668

CALCULATED PROPERTIES

• Acid pKa: 16.16152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.1173325
• LogD (pH = 7.4): -3.829257
• Log P: 0.13798264
• Molar Refractivity: 69.7731 cm^3
• Polarizability: 27.476744 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 194°C
• Hydrophobicity(logP): 0.31

Product Information

• Purity: 95%