3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one

• ChemBase ID: 62037
• Molecular Formular: C20H24N2O
• Molecular Mass: 308.41736
• Monoisotopic Mass: 308.1888634
• SMILES: C1(=O)N(CCNC1Cc1cc(c2ccccc2)ccc1)CCC
• Canonical SMILES: CCCN1CCNC(C1=O)Cc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C20H24N2O/c1-2-12-22-13-11-21-19(20(22)23)15-16-7-6-10-18(14-16)17-8-4-3-5-9-17/h3-10,14,19,21H,2,11-13,15H2,1H3
• InChIKey: BPFWVFULZROXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one
• IUPAC Traditional name: 3-[(3-phenylphenyl)methyl]-1-propylpiperazin-2-one
• Synonyms: 3-Biphenyl-3-ylmethyl-1-propyl-piperazin-2-one

Database IDs

• MDL Number: MFCD21605782
• PubChem SID: 162027776
• PubChem CID: 66509308

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1322339
• LogD (pH = 7.4): 3.3955355
• Log P: 3.5056357
• Molar Refractivity: 93.9463 cm^3
• Polarizability: 38.104084 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false