N-[2-(piperidin-1-yl)ethyl]pyrrolidine-3-carboxamide

• ChemBase ID: 38252
• Molecular Formular: C12H23N3O
• Molecular Mass: 225.33052
• Monoisotopic Mass: 225.18411237
• SMILES: C(=O)(C1CNCC1)NCCN1CCCCC1
• Canonical SMILES: O=C(C1CNCC1)NCCN1CCCCC1
• InChI: InChI=1S/C12H23N3O/c16-12(11-4-5-13-10-11)14-6-9-15-7-2-1-3-8-15/h11,13H,1-10H2,(H,14,16)
• InChIKey: XFTKBPXAACQTLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperidin-1-yl)ethyl]pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(piperidin-1-yl)ethyl]pyrrolidine-3-carboxamide
• Synonyms: Pyrrolidine-3-carboxylic acid (2-piperidin-1-yl-ethyl)-amide

Database IDs

• MDL Number: MFCD12028521
• PubChem SID: 161001559
• PubChem CID: 46737127

CALCULATED PROPERTIES

• Acid pKa: 16.117289
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.0793056
• LogD (pH = 7.4): -3.9385657
• Log P: -0.122684926
• Molar Refractivity: 65.2003 cm^3
• Polarizability: 25.634712 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false