1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol

• ChemBase ID: 126193
• Molecular Formular: C18H22F2N4O
• Molecular Mass: 348.3902864
• Monoisotopic Mass: 348.17616778
• SMILES: c1cc(F)ccc1C(O)CCCN1CCN(CC1)c1ncc(F)cn1
• Canonical SMILES: Fc1ccc(cc1)C(CCCN1CCN(CC1)c1ncc(cn1)F)O
• InChI: InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2
• InChIKey: ZXUYYZPJUGQHLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol
• Synonyms: BMY-14802

Database IDs

• CAS Number: 105565-55-7
• PubChem SID: 162220534
• PubChem CID: 108046
• CHEMBL: 60859
• Chemspider ID: 97151
• Wikipedia Title: BMY-14802

CALCULATED PROPERTIES

• Acid pKa: 14.44242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7168304
• LogD (pH = 7.4): 2.32433
• Log P: 2.6405494
• Molar Refractivity: 93.6649 cm^3
• Polarizability: 34.790142 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true