1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase ID: 831518
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: c12c(nc(nc1N1CCC(CC1)(c1ccc(cc1)F)O)C)oc(n2)C
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)c1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C18H19FN4O2/c1-11-20-16(15-17(21-11)25-12(2)22-15)23-9-7-18(24,8-10-23)13-3-5-14(19)6-4-13/h3-6,24H,7-10H2,1-2H3
• InChIKey: NYYVSBGAEJTGCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC Traditional name: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-(4-fluorophenyl)piperidin-4-ol
• Synonyms: 1-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-(4-fluorophenyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.966787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4472706
• LogD (pH = 7.4): 2.4472756
• Log P: 2.4472759
• Molar Refractivity: 91.5901 cm^3
• Polarizability: 34.436317 Å^3
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -4.8
• Polar Surface Area: 75.28 Å^2
• Rotatable Bonds: 2