2-(piperidin-4-yl)azepane-1-carboxamide

• ChemBase ID: 273029
• Molecular Formular: C12H23N3O
• Molecular Mass: 225.33052
• Monoisotopic Mass: 225.18411237
• SMILES: N1(C(=O)N)C(C2CCNCC2)CCCCC1
• Canonical SMILES: NC(=O)N1CCCCCC1C1CCNCC1
• InChI: InChI=1S/C12H23N3O/c13-12(16)15-9-3-1-2-4-11(15)10-5-7-14-8-6-10/h10-11,14H,1-9H2,(H2,13,16)
• InChIKey: RAGFXEIFAQWQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)azepane-1-carboxamide
• IUPAC Traditional name: 2-(piperidin-4-yl)azepane-1-carboxamide
• Synonyms: 2-(piperidin-4-yl)azepane-1-carboxamide

Database IDs

• MDL Number: MFCD19982337
• PubChem SID: 164328939
• PubChem CID: 54592718

CALCULATED PROPERTIES

• Acid pKa: 16.316296
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6786463
• LogD (pH = 7.4): -2.0103347
• Log P: 0.54257905
• Molar Refractivity: 64.3236 cm^3
• Polarizability: 25.245182 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.105

Product Information

• Purity: 95%