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

• ChemBase ID: 460691
• Molecular Formular: C18H24FN3O
• Molecular Mass: 317.4010632
• Monoisotopic Mass: 317.19034062
• SMILES: n1(ncc(c1)CN1CC(OCCC)CCC1)c1cc(F)ccc1
• Canonical SMILES: CCCOC1CCCN(C1)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C18H24FN3O/c1-2-9-23-18-7-4-8-21(14-18)12-15-11-20-22(13-15)17-6-3-5-16(19)10-17/h3,5-6,10-11,13,18H,2,4,7-9,12,14H2,1H3
• InChIKey: OSGKRAVGGJLAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.997757
• LogD (pH = 7.4): 2.758994
• Log P: 3.4410825
• Molar Refractivity: 90.7061 cm^3
• Polarizability: 35.114918 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -2.98
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6