1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 639809
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)CCc2cnccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C22H23FN4O/c23-19-8-6-17(7-9-19)20-14-25-26-22(20)18-4-2-12-27(15-18)21(28)10-5-16-3-1-11-24-13-16/h1,3,6-9,11,13-14,18H,2,4-5,10,12,15H2,(H,25,26)
• InChIKey: XFBIBDVMPUJSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• Synonyms: 3-(3-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-oxopropyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6352265
• LogD (pH = 7.4): 2.7258813
• Log P: 2.7272046
• Molar Refractivity: 107.1066 cm^3
• Polarizability: 41.635994 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -3.23
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5