4-methyl-2-phenylpiperazine-1-carboxamide

• ChemBase ID: 261970
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: N1(C(=O)N)C(CN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCN(C(C1)c1ccccc1)C(=O)N
• InChI: InChI=1S/C12H17N3O/c1-14-7-8-15(12(13)16)11(9-14)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H2,13,16)
• InChIKey: UNTZSKLWGMBYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenylpiperazine-1-carboxamide
• IUPAC Traditional name: 4-methyl-2-phenylpiperazine-1-carboxamide
• Synonyms: 4-methyl-2-phenylpiperazine-1-carboxamide

Database IDs

• MDL Number: MFCD09806184
• PubChem SID: 164317880
• PubChem CID: 20113333

CALCULATED PROPERTIES

• Acid pKa: 16.082052
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8553967
• LogD (pH = 7.4): 0.55033773
• Log P: 0.714878
• Molar Refractivity: 63.2689 cm^3
• Polarizability: 24.51436 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 0.906

Product Information

• Purity: 95%