4-[4-(1H-imidazol-1-yl)benzoyl]piperidine

• ChemBase ID: 101786
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: n1(cncc1)c1ccc(C(=O)C2CCNCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)C1CCNCC1
• InChI: InChI=1S/C15H17N3O/c19-15(13-5-7-16-8-6-13)12-1-3-14(4-2-12)18-10-9-17-11-18/h1-4,9-11,13,16H,5-8H2
• InChIKey: HMSOFTWOECICPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1H-imidazol-1-yl)benzoyl]piperidine
• IUPAC Traditional name: 4-[4-(imidazol-1-yl)benzoyl]piperidine
• Synonyms: (4-Imidazol-1-yl-phenyl)-piperidin-4-yl-methanone

Database IDs

• CAS Number: 845885-89-4
• MDL Number: MFCD06658989
• PubChem SID: 162086832
• PubChem CID: 2794815

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.0762577
• Log P: 0.5845
• Molar Refractivity: 84.8408 cm^3
• Polarizability: 29.32407 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.982159
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6186543

PROPERTIES

Product Information

• Purity: 97%