1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-3-[(methylsulfanyl)methyl]piperidine

• ChemBase ID: 821452
• Molecular Formular: C17H20FN3OS
• Molecular Mass: 333.4236032
• Monoisotopic Mass: 333.1311115
• SMILES: c1(C(=O)N2CC(CSC)CCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C17H20FN3OS/c1-23-11-12-4-3-7-21(10-12)17(22)15-9-19-20-16(15)13-5-2-6-14(18)8-13/h2,5-6,8-9,12H,3-4,7,10-11H2,1H3,(H,19,20)
• InChIKey: CHMVSEZZMUTXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-3-[(methylsulfanyl)methyl]piperidine
• IUPAC Traditional name: 1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-3-[(methylsulfanyl)methyl]piperidine
• Synonyms: 1-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-3-[(methylthio)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.555202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.209769
• LogD (pH = 7.4): 3.2094939
• Log P: 3.2097955
• Molar Refractivity: 92.7209 cm^3
• Polarizability: 35.79776 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.94
• LOG S: -3.29
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4