1-benzyl-3-(pyrrolidin-2-yl)piperidine

• ChemBase ID: 264643
• Molecular Formular: C16H24N2
• Molecular Mass: 244.37516
• Monoisotopic Mass: 244.19394878
• SMILES: N1(CC(C2NCCC2)CCC1)Cc1ccccc1
• Canonical SMILES: C1CNC(C1)C1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C16H24N2/c1-2-6-14(7-3-1)12-18-11-5-8-15(13-18)16-9-4-10-17-16/h1-3,6-7,15-17H,4-5,8-13H2
• InChIKey: NTEQKPPDYLNFBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(pyrrolidin-2-yl)piperidine
• IUPAC Traditional name: 1-benzyl-3-(pyrrolidin-2-yl)piperidine
• Synonyms: 1-benzyl-3-(pyrrolidin-2-yl)piperidine

Database IDs

• MDL Number: MFCD05189289
• PubChem SID: 164320553
• PubChem CID: 3973357

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.4089599
• LogD (pH = 7.4): -1.5913442
• Log P: 2.5261228
• Molar Refractivity: 76.6875 cm^3
• Polarizability: 30.397923 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.741

Product Information

• Purity: 95%