3-[4-(pyrimidin-2-yl)piperazin-1-yl]propanoic acid

• ChemBase ID: 120844
• Molecular Formular: C11H16N4O2
• Molecular Mass: 236.27034
• Monoisotopic Mass: 236.12732577
• SMILES: c1(N2CCN(CCC(=O)O)CC2)ncccn1
• Canonical SMILES: OC(=O)CCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C11H16N4O2/c16-10(17)2-5-14-6-8-15(9-7-14)11-12-3-1-4-13-11/h1,3-4H,2,5-9H2,(H,16,17)
• InChIKey: YITKIMIVXHDPLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(pyrimidin-2-yl)piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[4-(pyrimidin-2-yl)piperazin-1-yl]propanoic acid
• Synonyms: 3-(4-(pyrimidin-2-yl)piperazin-1-yl)propanoic acid

Database IDs

• PubChem SID: 162215197
• PubChem CID: 22337270

CALCULATED PROPERTIES

• Acid pKa: 3.038943
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3220713
• LogD (pH = 7.4): -2.4482143
• Log P: -2.323488
• Molar Refractivity: 63.931 cm^3
• Polarizability: 23.920475 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true