1-benzyl-4-(1H-pyrrol-1-yl)piperidine

• ChemBase ID: 82894
• Molecular Formular: C16H20N2
• Molecular Mass: 240.3434
• Monoisotopic Mass: 240.16264865
• SMILES: n1(C2CCN(CC2)Cc2ccccc2)cccc1
• Canonical SMILES: c1ccc(cc1)CN1CCC(CC1)n1cccc1
• InChI: InChI=1S/C16H20N2/c1-2-6-15(7-3-1)14-17-12-8-16(9-13-17)18-10-4-5-11-18/h1-7,10-11,16H,8-9,12-14H2
• InChIKey: UPRFZLANTXURKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(1H-pyrrol-1-yl)piperidine
• IUPAC Traditional name: 1-benzyl-4-(pyrrol-1-yl)piperidine
• Synonyms: 1-benzyl-4-(1H-pyrrol-1-yl)piperidine

Database IDs

• MDL Number: MFCD00219721
• PubChem SID: 162070013
• PubChem CID: 2779264

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.29321593
• LogD (pH = 7.4): 1.1427144
• Log P: 3.0280852
• Molar Refractivity: 75.7772 cm^3
• Polarizability: 29.451517 Å^3
• Polar Surface Area: 8.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.06

Product Information

• Purity: 95%