3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-propylpiperidine

• ChemBase ID: 679495
• Molecular Formular: C17H22FN3
• Molecular Mass: 287.3750832
• Monoisotopic Mass: 287.17977594
• SMILES: c1(c(C2CN(CCC2)CCC)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: CCCN1CCCC(C1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C17H22FN3/c1-2-8-21-9-4-6-14(12-21)17-16(11-19-20-17)13-5-3-7-15(18)10-13/h3,5,7,10-11,14H,2,4,6,8-9,12H2,1H3,(H,19,20)
• InChIKey: YWQSVLKOPBUAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-propylpiperidine
• IUPAC Traditional name: 3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-propylpiperidine
• Synonyms: 3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-propylpiperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291228
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.075834684
• LogD (pH = 7.4): 1.1804724
• Log P: 3.3184044
• Molar Refractivity: 84.942 cm^3
• Polarizability: 33.196636 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.64
• LOG S: -4.34
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 2