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

• ChemBase ID: 728534
• Molecular Formular: C18H23FN4OS
• Molecular Mass: 362.4648232
• Monoisotopic Mass: 362.1576606
• SMILES: C(=O)(N1CC(CSC)CCC1)Nc1cn(nc1)Cc1c(F)cccc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)Nc1cnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4OS/c1-25-13-14-5-4-8-22(10-14)18(24)21-16-9-20-23(12-16)11-15-6-2-3-7-17(15)19/h2-3,6-7,9,12,14H,4-5,8,10-11,13H2,1H3,(H,21,24)
• InChIKey: ZLIWFXKQRGAKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]pyrazol-4-yl}-3-[(methylsulfanyl)methyl]piperidine-1-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-1H-pyrazol-4-yl]-3-[(methylthio)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.309613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0783749
• LogD (pH = 7.4): 3.0783424
• Log P: 3.0783935
• Molar Refractivity: 112.2466 cm^3
• Polarizability: 37.56611 Å^3
• Polar Surface Area: 50.16 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: 2.31
• LOG S: -3.82
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5