1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 565253
• Molecular Formular: C23H24FN3OS
• Molecular Mass: 409.5195632
• Monoisotopic Mass: 409.16241162
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C23H24FN3OS/c1-29-21-7-3-2-6-20(21)23(28)17-5-4-12-27(14-17)15-18-13-25-26-22(18)16-8-10-19(24)11-9-16/h2-3,6-11,13,17H,4-5,12,14-15H2,1H3,(H,25,26)
• InChIKey: ZNCLVLYUQDETTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-[2-(methylsulfanyl)benzoyl]piperidine
• Synonyms: (1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)[2-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.492581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7311745
• LogD (pH = 7.4): 4.461507
• Log P: 5.0060787
• Molar Refractivity: 118.0726 cm^3
• Polarizability: 45.959415 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.88
• LOG S: -4.79
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5