3-phenyl-1-(piperazin-1-yl)propan-1-one

• ChemBase ID: 264668
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(=O)CCc2ccccc2)CCNCC1
• Canonical SMILES: O=C(N1CCNCC1)CCc1ccccc1
• InChI: InChI=1S/C13H18N2O/c16-13(15-10-8-14-9-11-15)7-6-12-4-2-1-3-5-12/h1-5,14H,6-11H2
• InChIKey: VBXKDEVTVQJYTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-(piperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-phenyl-1-(piperazin-1-yl)propan-1-one
• Synonyms: 3-phenyl-1-(piperazin-1-yl)propan-1-one

Database IDs

• MDL Number: MFCD08442819
• PubChem SID: 164320578
• PubChem CID: 16769614

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.114851
• LogD (pH = 7.4): 0.59920263
• Log P: 1.160044
• Molar Refractivity: 64.3376 cm^3
• Polarizability: 25.229746 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.27

Product Information

• Purity: 95%