N-(4-chlorophenyl)-4-formylpiperazine-1-carboxamide

• ChemBase ID: 74605
• Molecular Formular: C12H14ClN3O2
• Molecular Mass: 267.71146
• Monoisotopic Mass: 267.07745438
• SMILES: N1(C(=O)Nc2ccc(cc2)Cl)CCN(CC1)C=O
• Canonical SMILES: O=CN1CCN(CC1)C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C12H14ClN3O2/c13-10-1-3-11(4-2-10)14-12(18)16-7-5-15(9-17)6-8-16/h1-4,9H,5-8H2,(H,14,18)
• InChIKey: GSCPQJYCDBENPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-4-formylpiperazine-1-carboxamide
• IUPAC Traditional name: N-(4-chlorophenyl)-4-formylpiperazine-1-carboxamide
• Synonyms: N-(4-Chlorophenyl)(4-formylpiperazinyl)formamide

Database IDs

• MDL Number: MFCD01859629
• PubChem SID: 162039524
• PubChem CID: 2737726

CALCULATED PROPERTIES

• Acid pKa: 13.372311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9541221
• LogD (pH = 7.4): 0.95412225
• Log P: 0.95412266
• Molar Refractivity: 70.0267 cm^3
• Polarizability: 26.118492 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true