4-(acetyloxy)-3-[1,4-dioxo-2-(2-phenylethyl)-1H,2H,3H,4H,6H,7H,8H-pyrido[1,2-a]piperazin-9-yl]phenyl acetate

• ChemBase ID: 199468
• Molecular Formular: C26H26N2O6
• Molecular Mass: 462.49444
• Monoisotopic Mass: 462.17908656
• SMILES: C12=C(c3c(OC(=O)C)ccc(c3)OC(=O)C)CCCN1C(=O)CN(C2=O)CCc1ccccc1
• Canonical SMILES: CC(=O)Oc1ccc(cc1C1=C2N(CCC1)C(=O)CN(C2=O)CCc1ccccc1)OC(=O)C
• InChI: InChI=1S/C26H26N2O6/c1-17(29)33-20-10-11-23(34-18(2)30)22(15-20)21-9-6-13-28-24(31)16-27(26(32)25(21)28)14-12-19-7-4-3-5-8-19/h3-5,7-8,10-11,15H,6,9,12-14,16H2,1-2H3
• InChIKey: OKHAMLWQISRYFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(acetyloxy)-3-[1,4-dioxo-2-(2-phenylethyl)-1H,2H,3H,4H,6H,7H,8H-pyrido[1,2-a]piperazin-9-yl]phenyl acetate
• IUPAC Traditional name: 4-(acetyloxy)-3-[1,4-dioxo-2-(2-phenylethyl)-3H,6H,7H,8H-pyrido[1,2-a]piperazin-9-yl]phenyl acetate

Database IDs

• PubChem SID: 164255378
• PubChem CID: 1503623

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8625791
• LogD (pH = 7.4): 1.8625953
• Log P: 1.8625956
• Molar Refractivity: 124.8656 cm^3
• Polarizability: 48.007477 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds