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

• ChemBase ID: 273032
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: N1(C(=O)c2ccccc2)C(C2CCNCC2)CCCCC1
• Canonical SMILES: O=C(N1CCCCCC1C1CCNCC1)c1ccccc1
• InChI: InChI=1S/C18H26N2O/c21-18(16-7-3-1-4-8-16)20-14-6-2-5-9-17(20)15-10-12-19-13-11-15/h1,3-4,7-8,15,17,19H,2,5-6,9-14H2
• InChIKey: MYUHGBSBVHUTSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19381852
• PubChem SID: 164328942
• PubChem CID: 53590296

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.49093816
• LogD (pH = 7.4): 0.17738423
• Log P: 2.730299
• Molar Refractivity: 86.3174 cm^3
• Polarizability: 33.496334 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.49

Product Information

• Purity: 95%