3-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid

• ChemBase ID: 123961
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: C(=O)(N1CCN(CC1)C)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H17N3O3/c1-15-5-7-16(8-6-15)13(19)14-11-4-2-3-10(9-11)12(17)18/h2-4,9H,5-8H2,1H3,(H,14,19)(H,17,18)
• InChIKey: XTEVRDDMHCSSFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
• IUPAC Traditional name: 3-(4-methylpiperazine-1-carbonylamino)benzoic acid
• Synonyms: 3-(4-methylpiperazine-1-carboxamido)benzoic acid

Database IDs

• PubChem SID: 162218314
• PubChem CID: 49651931

CALCULATED PROPERTIES

• Acid pKa: 3.8941472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7665066
• LogD (pH = 7.4): -2.1787674
• Log P: -1.7779582
• Molar Refractivity: 72.6974 cm^3
• Polarizability: 26.866026 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true