1-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)piperidine

• ChemBase ID: 265605
• Molecular Formular: C18H24N2
• Molecular Mass: 268.39656
• Monoisotopic Mass: 268.19394878
• SMILES: n1(c(ccc1C)C)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: Cc1ccc(n1C1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C18H24N2/c1-15-8-9-16(2)20(15)18-10-12-19(13-11-18)14-17-6-4-3-5-7-17/h3-9,18H,10-14H2,1-2H3
• InChIKey: OUNBINGWDMQQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)piperidine
• IUPAC Traditional name: 1-benzyl-4-(2,5-dimethylpyrrol-1-yl)piperidine
• Synonyms: 1-benzyl-4-(2,5-dimethyl-1H-pyrrol-1-yl)piperidine

Database IDs

• MDL Number: MFCD13680187
• PubChem SID: 164321515
• PubChem CID: 43394784

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.16083623
• LogD (pH = 7.4): 1.6819733
• Log P: 3.427208
• Molar Refractivity: 86.0766 cm^3
• Polarizability: 32.981354 Å^3
• Polar Surface Area: 8.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.058

Product Information

• Purity: 95%