3-(2-chlorophenyl)-1-{3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 345129
• Molecular Formular: C23H22ClF2N3O
• Molecular Mass: 429.8900864
• Monoisotopic Mass: 429.14194646
• SMILES: c1(c(C2CN(C(=O)CCc3c(Cl)cccc3)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F)CCc1ccccc1Cl
• InChI: InChI=1S/C23H22ClF2N3O/c24-19-6-2-1-4-15(19)8-10-22(30)29-11-3-5-17(14-29)23-18(13-27-28-23)16-7-9-20(25)21(26)12-16/h1-2,4,6-7,9,12-13,17H,3,5,8,10-11,14H2,(H,27,28)
• InChIKey: FOXZZGKWNHFGAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-{3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-{3-[4-(3,4-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(2-chlorophenyl)propanoyl]-3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.085123
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.691558
• LogD (pH = 7.4): 4.6916227
• Log P: 4.6916237
• Molar Refractivity: 114.2847 cm^3
• Polarizability: 44.07413 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.08
• LOG S: -7.29
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5