4-(4-fluorophenyl)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-ol

• ChemBase ID: 565797
• Molecular Formular: C18H17FN4O2
• Molecular Mass: 340.3515832
• Monoisotopic Mass: 340.13355402
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C18H17FN4O2/c19-14-4-2-13(3-5-14)18(25)6-10-22(11-7-18)16(24)15-12-23-9-1-8-20-17(23)21-15/h1-5,8-9,12,25H,6-7,10-11H2
• InChIKey: NGXSIAMWMCTFFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-ol
• IUPAC Traditional name: 4-(4-fluorophenyl)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}piperidin-4-ol
• Synonyms: 4-(4-fluorophenyl)-1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.966628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6001291
• LogD (pH = 7.4): 0.60014075
• Log P: 0.600141
• Molar Refractivity: 91.7323 cm^3
• Polarizability: 33.65347 Å^3
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -2.05
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 2