3-{[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 35797
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1(c2ccc(NC(=O)CCC(=O)O)cc2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)NC(=O)CCC(=O)O
• InChI: InChI=1S/C15H21N3O3/c1-17-8-10-18(11-9-17)13-4-2-12(3-5-13)16-14(19)6-7-15(20)21/h2-5H,6-11H2,1H3,(H,16,19)(H,20,21)
• InChIKey: MRPFHGFSGJBYSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl}propanoic acid
• Synonyms: 4-{[4-(4-Methylpiperazin-1-yl)phenyl]amino}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD04153408
• PubChem SID: 160999104
• PubChem CID: 851850

CALCULATED PROPERTIES

• Acid pKa: 3.8552454
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7270517
• LogD (pH = 7.4): -1.8244274
• Log P: -1.7249424
• Molar Refractivity: 82.293 cm^3
• Polarizability: 30.565922 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false