2-[(4-fluorophenyl)methyl]-4-(3-methyl-1H-pyrazole-4-carbonyl)morpholine

• ChemBase ID: 844992
• Molecular Formular: C16H18FN3O2
• Molecular Mass: 303.3314232
• Monoisotopic Mass: 303.13830505
• SMILES: c1(C(=O)N2CC(OCC2)Cc2ccc(F)cc2)c(n[nH]c1)C
• Canonical SMILES: Fc1ccc(cc1)CC1OCCN(C1)C(=O)c1c[nH]nc1C
• InChI: InChI=1S/C16H18FN3O2/c1-11-15(9-18-19-11)16(21)20-6-7-22-14(10-20)8-12-2-4-13(17)5-3-12/h2-5,9,14H,6-8,10H2,1H3,(H,18,19)
• InChIKey: PLQJJOLSSZJUGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methyl]-4-(3-methyl-1H-pyrazole-4-carbonyl)morpholine
• IUPAC Traditional name: 2-[(4-fluorophenyl)methyl]-4-(3-methyl-1H-pyrazole-4-carbonyl)morpholine
• Synonyms: 2-(4-fluorobenzyl)-4-[(3-methyl-1H-pyrazol-4-yl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.708706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7036939
• LogD (pH = 7.4): 1.7038716
• Log P: 1.7038953
• Molar Refractivity: 81.5374 cm^3
• Polarizability: 30.212915 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -3.91
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3