N-[3-(methylsulfanyl)phenyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 598684
• Molecular Formular: C18H24N4OS
• Molecular Mass: 344.47436
• Monoisotopic Mass: 344.16708241
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H24N4OS/c1-24-17-8-4-6-15(14-17)20-18(23)22-12-3-2-7-16(22)9-13-21-11-5-10-19-21/h4-6,8,10-11,14,16H,2-3,7,9,12-13H2,1H3,(H,20,23)
• InChIKey: RMDRTROFZPLQLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(methylsulfanyl)phenyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(methylsulfanyl)phenyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-[3-(methylthio)phenyl]-2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.175409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1525178
• LogD (pH = 7.4): 3.1526513
• Log P: 3.1526537
• Molar Refractivity: 111.82 cm^3
• Polarizability: 37.948994 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: 2.63
• LOG S: -3.96
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5