1-phenyl-2-(pyrrolidin-1-yl)pentan-1-one

• ChemBase ID: 125725
• Molecular Formular: C15H21NO
• Molecular Mass: 231.33334
• Monoisotopic Mass: 231.1623143
• SMILES: C1CCCN1C(CCC)C(=O)c1ccccc1
• Canonical SMILES: CCCC(C(=O)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C15H21NO/c1-2-8-14(16-11-6-7-12-16)15(17)13-9-4-3-5-10-13/h3-5,9-10,14H,2,6-8,11-12H2,1H3
• InChIKey: YDIIDRWHPFMLGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(pyrrolidin-1-yl)pentan-1-one
• IUPAC Traditional name: α-pyrrolidinopentiophenone
• Synonyms: Alpha-Pyrrolidinopentiophenone

Database IDs

• CAS Number: 14530-33-7
• PubChem SID: 162220075
• PubChem CID: 11148955
• CHEMBL: 205082
• Chemspider ID: 9324063
• Wikipedia Title: Alpha-Pyrrolidinopentiophenone

CALCULATED PROPERTIES

• Acid pKa: 17.90664
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0026159
• LogD (pH = 7.4): 2.7510536
• Log P: 3.3640447
• Molar Refractivity: 71.0497 cm^3
• Polarizability: 27.776808 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: vaporization
• Legal Status: Class B (UK)