2-benzyl-9-(2,5-dihydroxyphenyl)-1H,2H,3H,4H,6H,7H,8H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase ID: 200646
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: C12=C(c3c(ccc(c3)O)O)CCCN2C(=O)CN(C1=O)Cc1ccccc1
• Canonical SMILES: Oc1ccc(c(c1)C1=C2N(CCC1)C(=O)CN(C2=O)Cc1ccccc1)O
• InChI: InChI=1S/C21H20N2O4/c24-15-8-9-18(25)17(11-15)16-7-4-10-23-19(26)13-22(21(27)20(16)23)12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,24-25H,4,7,10,12-13H2
• InChIKey: JTTHFTJLFXCTMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-(2,5-dihydroxyphenyl)-1H,2H,3H,4H,6H,7H,8H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 2-benzyl-9-(2,5-dihydroxyphenyl)-3H,6H,7H,8H-pyrido[1,2-a]piperazine-1,4-dione

Database IDs

• PubChem SID: 164256556
• PubChem CID: 1758454

CALCULATED PROPERTIES

• Acid pKa: 9.34187
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7522106
• LogD (pH = 7.4): 1.7473724
• Log P: 1.7522818
• Molar Refractivity: 101.8076 cm^3
• Polarizability: 38.498318 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds