4-formyl-N-propylpiperazine-1-carboxamide

• ChemBase ID: 74604
• Molecular Formular: C9H17N3O2
• Molecular Mass: 199.25018
• Monoisotopic Mass: 199.1320768
• SMILES: N1(C(=O)NCCC)CCN(CC1)C=O
• Canonical SMILES: CCCNC(=O)N1CCN(CC1)C=O
• InChI: InChI=1S/C9H17N3O2/c1-2-3-10-9(14)12-6-4-11(8-13)5-7-12/h8H,2-7H2,1H3,(H,10,14)
• InChIKey: LOTMTMPSDWSWSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-N-propylpiperazine-1-carboxamide
• IUPAC Traditional name: 4-formyl-N-propylpiperazine-1-carboxamide
• Synonyms: (4-Formylpiperazinyl)-N-propylformamide

Database IDs

• MDL Number: MFCD02662340
• PubChem SID: 162039523
• PubChem CID: 2737725

CALCULATED PROPERTIES

• Acid pKa: 15.435606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.78816074
• LogD (pH = 7.4): -0.78816015
• Log P: -0.7881601
• Molar Refractivity: 52.9361 cm^3
• Polarizability: 20.18305 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true