1-benzyl-1,2,3,4,5,8-hexahydroazocine-3-carboxamide

• ChemBase ID: 280930
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: C1(C(=O)N)CN(Cc2ccccc2)CC=CCC1
• Canonical SMILES: NC(=O)C1CCC=CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C15H20N2O/c16-15(18)14-9-5-2-6-10-17(12-14)11-13-7-3-1-4-8-13/h1-4,6-8,14H,5,9-12H2,(H2,16,18)/b6-2-
• InChIKey: ANCWJWJAKYSJLJ-KXFIGUGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1,2,3,4,5,8-hexahydroazocine-3-carboxamide
• IUPAC Traditional name: 1-benzyl-3,4,5,8-tetrahydro-2H-azocine-3-carboxamide
• Synonyms: 1-benzyl-1,2,3,4,5,8-hexahydroazocine-3-carboxamide

Database IDs

• MDL Number: MFCD10686964
• PubChem SID: 180666461
• PubChem CID: 43810922

CALCULATED PROPERTIES

• Acid pKa: 16.635653
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3889614
• LogD (pH = 7.4): -0.1856473
• Log P: 2.0198412
• Molar Refractivity: 74.8154 cm^3
• Polarizability: 28.680044 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.479

Product Information

• Purity: 95%