3-fluoro-N-[1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 364362
• Molecular Formular: C23H25FN4OS
• Molecular Mass: 424.5342032
• Monoisotopic Mass: 424.17331066
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(SC)ccc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C23H25FN4OS/c1-30-21-7-2-4-17(14-21)16-27-12-9-20(10-13-27)28-22(8-11-25-28)26-23(29)18-5-3-6-19(24)15-18/h2-8,11,14-15,20H,9-10,12-13,16H2,1H3,(H,26,29)
• InChIKey: CTGHYOPXRFKRKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-[1-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: 3-fluoro-N-[2-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]benzamide
• Synonyms: 3-fluoro-N-(1-{1-[3-(methylthio)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3919798
• LogD (pH = 7.4): 3.1640847
• Log P: 4.10448
• Molar Refractivity: 132.7872 cm^3
• Polarizability: 45.639053 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -6.1
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5