4-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)morpholine

• ChemBase ID: 618161
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(N2CCOCC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C19H25FN4O/c20-17-5-3-15(4-6-17)19-16(12-21-22-19)13-23-7-1-2-18(14-23)24-8-10-25-11-9-24/h3-6,12,18H,1-2,7-11,13-14H2,(H,21,22)
• InChIKey: JNKQRGCGIHNQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)morpholine
• IUPAC Traditional name: 4-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)morpholine
• Synonyms: 4-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50905186
• LogD (pH = 7.4): 1.1770567
• Log P: 2.660313
• Molar Refractivity: 97.5735 cm^3
• Polarizability: 38.43081 Å^3
• Polar Surface Area: 44.39 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: 2.63
• LOG S: -1.61
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4