3-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)pyridine

• ChemBase ID: 515082
• Molecular Formular: C20H21FN4
• Molecular Mass: 336.4059432
• Monoisotopic Mass: 336.17502491
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H21FN4/c21-18-7-3-5-15(11-18)20-17(13-23-24-20)14-25-10-2-1-8-19(25)16-6-4-9-22-12-16/h3-7,9,11-13,19H,1-2,8,10,14H2,(H,23,24)
• InChIKey: ASXDYRAOBPRYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)pyridine
• IUPAC Traditional name: 3-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)pyridine
• Synonyms: 3-(1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.416715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0684264
• LogD (pH = 7.4): 2.8386922
• Log P: 3.811538
• Molar Refractivity: 97.5366 cm^3
• Polarizability: 38.282898 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -1.67
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4