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

• ChemBase ID: 273031
• Molecular Formular: C18H27N3O
• Molecular Mass: 301.42648
• Monoisotopic Mass: 301.2154125
• SMILES: C(=O)(N1C(C2CCNCC2)CCCCC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCCCCC1C1CCNCC1)Nc1ccccc1
• InChI: InChI=1S/C18H27N3O/c22-18(20-16-7-3-1-4-8-16)21-14-6-2-5-9-17(21)15-10-12-19-13-11-15/h1,3-4,7-8,15,17,19H,2,5-6,9-14H2,(H,20,22)
• InChIKey: MNKDMSOCNQOAOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686215
• PubChem SID: 164328941
• PubChem CID: 54592720

CALCULATED PROPERTIES

• Acid pKa: 13.399344
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.43740082
• LogD (pH = 7.4): 0.2309144
• Log P: 2.7838235
• Molar Refractivity: 90.7787 cm^3
• Polarizability: 34.833076 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.54

Product Information

• Purity: 95%