N-[2-(propylsulfanyl)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 414549
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: C(=O)(N1CCC(c2n[nH]cc2)CC1)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)N1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C18H24N4OS/c1-2-13-24-17-6-4-3-5-16(17)20-18(23)22-11-8-14(9-12-22)15-7-10-19-21-15/h3-7,10,14H,2,8-9,11-13H2,1H3,(H,19,21)(H,20,23)
• InChIKey: ALSFCCYCBIXQFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(propylsulfanyl)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-(propylsulfanyl)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-[2-(propylthio)phenyl]-4-(1H-pyrazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4447565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4336972
• LogD (pH = 7.4): 3.4337838
• Log P: 3.4337885
• Molar Refractivity: 101.5469 cm^3
• Polarizability: 37.952072 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.88
• LOG S: -4.17
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5