4-(4-methylpiperazine-1-carbonyl)phenol

• ChemBase ID: 116166
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(N1CCN(CC1)C)c1ccc(cc1)O
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)12(16)10-2-4-11(15)5-3-10/h2-5,15H,6-9H2,1H3
• InChIKey: NGNUDVSZXGEJKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylpiperazine-1-carbonyl)phenol
• IUPAC Traditional name: 4-(4-methylpiperazine-1-carbonyl)phenol
• Synonyms: 4-[(4-methylpiperazin-1-yl)carbonyl]phenol; (4-Hydroxy-phenyl)-(4-methyl-piperazin-1-yl)-methanone

Database IDs

• CAS Number: 85858-94-2
• MDL Number: MFCD01632235
• PubChem SID: 162101697
• PubChem CID: 4740811

CALCULATED PROPERTIES

• Acid pKa: 8.471337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.566632
• LogD (pH = 7.4): 0.6676686
• Log P: 0.6560508
• Molar Refractivity: 62.9608 cm^3
• Polarizability: 23.770254 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.619

Product Information

• Purity: 95+%; 97%