4-[(4-fluorophenyl)methyl]-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 519058
• Molecular Formular: C18H19FN4O
• Molecular Mass: 326.3680632
• Monoisotopic Mass: 326.15428947
• SMILES: c12c(N3CCC(Cc4ccc(F)cc4)CC3)ncnc1onc2C
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C18H19FN4O/c1-12-16-17(20-11-21-18(16)24-22-12)23-8-6-14(7-9-23)10-13-2-4-15(19)5-3-13/h2-5,11,14H,6-10H2,1H3
• InChIKey: OPKXDTIUDIFDQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidine
• Synonyms: 4-[4-(4-fluorobenzyl)-1-piperidinyl]-3-methylisoxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.489217
• LogD (pH = 7.4): 3.492905
• Log P: 3.492952
• Molar Refractivity: 91.3812 cm^3
• Polarizability: 33.795616 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.09
• LOG S: -4.22
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3