1-methoxy-3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-1-phenylpropan-2-ol

• ChemBase ID: 130432
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: OC(CN1CCN(CC1)CC(OC)c1ccccc1)C(OC)c1ccccc1
• Canonical SMILES: COC(c1ccccc1)CN1CCN(CC1)CC(C(c1ccccc1)OC)O
• InChI: InChI=1S/C23H32N2O3/c1-27-22(19-9-5-3-6-10-19)18-25-15-13-24(14-16-25)17-21(26)23(28-2)20-11-7-4-8-12-20/h3-12,21-23,26H,13-18H2,1-2H3
• InChIKey: VSTNNAYSCJQCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-1-phenylpropan-2-ol
• IUPAC Traditional name: zipeprol
• Synonyms: Zipeprol

Database IDs

• CAS Number: 34758-83-3
• PubChem SID: 162224711
• PubChem CID: 36910
• ATC CODE: R05DB15
• Chemspider ID: 33868
• KEGG ID: D07390
• Unique Ingredient Identifier: G5MUV8139H
• Wikipedia Title: Zipeprol

CALCULATED PROPERTIES

• Acid pKa: 13.72415
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25212282
• LogD (pH = 7.4): 2.0268674
• Log P: 2.8814836
• Molar Refractivity: 112.6533 cm^3
• Polarizability: 44.510654 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Schedule I (US); Schedule II international