N-(1-benzylpiperidin-4-yl)-1H-imidazole-1-carboxamide

• ChemBase ID: 254937
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: n1(C(=O)NC2CCN(Cc3ccccc3)CC2)cncc1
• Canonical SMILES: O=C(n1cncc1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H20N4O/c21-16(20-11-8-17-13-20)18-15-6-9-19(10-7-15)12-14-4-2-1-3-5-14/h1-5,8,11,13,15H,6-7,9-10,12H2,(H,18,21)
• InChIKey: QZBHDNWIHASOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)imidazole-1-carboxamide
• Synonyms: N-(1-benzylpiperidin-4-yl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD09863435
• PubChem SID: 164310847
• PubChem CID: 15676957

CALCULATED PROPERTIES

• Acid pKa: 15.4242525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0985825
• LogD (pH = 7.4): -0.3556663
• Log P: 0.8159947
• Molar Refractivity: 81.9202 cm^3
• Polarizability: 31.605938 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.303

Product Information

• Purity: 95%