3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine

• ChemBase ID: 572162
• Molecular Formular: C21H23FN4O2
• Molecular Mass: 382.4313232
• Monoisotopic Mass: 382.18050422
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)cc(no1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C21H23FN4O2/c1-13(2)18-10-19(28-25-18)21(27)26-9-3-4-15(12-26)20-17(11-23-24-20)14-5-7-16(22)8-6-14/h5-8,10-11,13,15H,3-4,9,12H2,1-2H3,(H,23,24)
• InChIKey: WUBWPVDYLUUWHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidine
• IUPAC Traditional name: 3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]-1-(3-isopropyl-1,2-oxazole-5-carbonyl)piperidine
• Synonyms: 3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[(3-isopropylisoxazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.36998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.179515
• LogD (pH = 7.4): 3.1795807
• Log P: 3.1795816
• Molar Refractivity: 105.7235 cm^3
• Polarizability: 40.08765 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.68
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4