N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2H5)phenoxypropyl]piperazin-1-yl}acetamide

• ChemBase ID: 166369
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: c1cccc(c1)OCC(CN1CCN(CC1)CC(=O)Nc1c(cccc1C)C)O
• Canonical SMILES: OC(CN1CCN(CC1)CC(=O)Nc1c(C)cccc1C)COc1ccccc1
• InChI: InChI=1S/C23H31N3O3/c1-18-7-6-8-19(2)23(18)24-22(28)16-26-13-11-25(12-14-26)15-20(27)17-29-21-9-4-3-5-10-21/h3-10,20,27H,11-17H2,1-2H3,(H,24,28)
• InChIKey: NISYIGQLESDPPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(^2H₅)phenoxypropyl]piperazin-1-yl}acetamide
• IUPAC Traditional name: N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(^2H₅)phenoxypropyl]piperazin-1-yl}acetamide
• Synonyms: N-(2,6-Dimethylphenyl)-4-(2-hydroxy-3-phenoxypropyl)-1-piperazineacetamide-d5; Desmethoxy Ranolazine-d5

Database IDs

• PubChem SID: 162260502
• PubChem CID: 71315705

CALCULATED PROPERTIES

• Acid pKa: 13.600091
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2396333
• LogD (pH = 7.4): 2.7575572
• Log P: 2.9901316
• Molar Refractivity: 116.9972 cm^3
• Polarizability: 44.870968 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D290642

Labelled Desmethoxy Ranolazine, the desmethoxylated analogue of the anti-ischemic agent, Ranolazine (R122500).