4-{5-fluoro-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-yl}morpholine

• ChemBase ID: 863150
• Molecular Formular: C16H21FN6O
• Molecular Mass: 332.3759432
• Monoisotopic Mass: 332.17608754
• SMILES: n1c(N2CC(c3[nH]ncc3)CCC2)ncc(c1N1CCOCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCOCC1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C16H21FN6O/c17-13-10-18-16(20-15(13)22-6-8-24-9-7-22)23-5-1-2-12(11-23)14-3-4-19-21-14/h3-4,10,12H,1-2,5-9,11H2,(H,19,21)
• InChIKey: NJQFXLUPRGOJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-fluoro-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-yl}morpholine
• IUPAC Traditional name: 4-{5-fluoro-2-[3-(2H-pyrazol-3-yl)piperidin-1-yl]pyrimidin-4-yl}morpholine
• Synonyms: 4-{5-fluoro-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-yl}morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355806
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8090514
• LogD (pH = 7.4): 1.9206052
• Log P: 1.9222455
• Molar Refractivity: 91.4586 cm^3
• Polarizability: 32.694862 Å^3
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -3.73
• Polar Surface Area: 70.17 Å^2
• Rotatable Bonds: 3