2-(methylsulfanyl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 678391
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CSC)CC1)c1ccccc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-22-12-16(21)20-9-7-14(8-10-20)17-15(11-18-19-17)13-5-3-2-4-6-13/h2-6,11,14H,7-10,12H2,1H3,(H,18,19)
• InChIKey: XAXZUVPLNGDRAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-1-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(methylsulfanyl)-1-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[(methylthio)acetyl]-4-(4-phenyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28952
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.095218
• LogD (pH = 7.4): 2.0952835
• Log P: 2.0952845
• Molar Refractivity: 92.3032 cm^3
• Polarizability: 36.374714 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: 2.97
• LOG S: -4.04
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4