1-(oxan-4-yl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine

• ChemBase ID: 442773
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCN(CC1)C1CCOCC1
• Canonical SMILES: O1CCC(CC1)N1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-2-5-17(6-3-1)21-23-20-8-4-7-19(20)22(24-21)26-13-11-25(12-14-26)18-9-15-27-16-10-18/h1-3,5-6,18H,4,7-16H2
• InChIKey: QDTKANUVUQDOAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxan-4-yl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• IUPAC Traditional name: 1-(oxan-4-yl)-4-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperazine
• Synonyms: 2-phenyl-4-[4-(tetrahydro-2H-pyran-4-yl)-1-piperazinyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine

CALCULATED PROPERTIES

JChem

• Log P: 3.8474836
• Molar Refractivity: 119.8585 cm^3
• Polarizability: 41.933224 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.82519025
• LogD (pH = 7.4): 2.8693385

供应商提供(Chembridge)

• Log P: 2.3
• LOG S: -3.85
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0