3-{[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 32219
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: C(=O)(N1CCN(CC1)C)c1cc(NC(=O)CCC(=O)O)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cccc(c1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C16H21N3O4/c1-18-7-9-19(10-8-18)16(23)12-3-2-4-13(11-12)17-14(20)5-6-15(21)22/h2-4,11H,5-10H2,1H3,(H,17,20)(H,21,22)
• InChIKey: ITWCFXXYOKHJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamoyl}propanoic acid
• Synonyms: 4-{3-[(4-Methyl-1-piperazinyl)carbonyl]anilino}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD11098728
• PubChem SID: 160995526
• PubChem CID: 25049806

CALCULATED PROPERTIES

• Acid pKa: 3.4201849
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4882975
• LogD (pH = 7.4): -2.9663517
• Log P: -2.483367
• Molar Refractivity: 86.7362 cm^3
• Polarizability: 32.295864 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false