N-[3-(propan-2-yloxy)propyl]piperidine-4-carboxamide

• ChemBase ID: 258653
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: C(=O)(C1CCNCC1)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNC(=O)C1CCNCC1)C
• InChI: InChI=1S/C12H24N2O2/c1-10(2)16-9-3-6-14-12(15)11-4-7-13-8-5-11/h10-11,13H,3-9H2,1-2H3,(H,14,15)
• InChIKey: HMPRACHVJIAAOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(propan-2-yloxy)propyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-(3-isopropoxypropyl)piperidine-4-carboxamide
• Synonyms: N-[3-(propan-2-yloxy)propyl]piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD06739718
• PubChem SID: 164314563
• PubChem CID: 7175831

CALCULATED PROPERTIES

• Acid pKa: 16.160252
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1426399
• LogD (pH = 7.4): -2.558211
• Log P: 0.08333284
• Molar Refractivity: 64.8705 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.075

Product Information

• Purity: 95%