1-{[4-(methylsulfanyl)phenyl]methyl}-3-(1H-pyrazol-5-yl)piperidine

• ChemBase ID: 573425
• Molecular Formular: C16H21N3S
• Molecular Mass: 287.42304
• Monoisotopic Mass: 287.14561869
• SMILES: c1([nH]ncc1)C1CN(Cc2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C16H21N3S/c1-20-15-6-4-13(5-7-15)11-19-10-2-3-14(12-19)16-8-9-17-18-16/h4-9,14H,2-3,10-12H2,1H3,(H,17,18)
• InChIKey: UIXXCPIZWSSKOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(methylsulfanyl)phenyl]methyl}-3-(1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-{[4-(methylsulfanyl)phenyl]methyl}-3-(2H-pyrazol-3-yl)piperidine
• Synonyms: 1-[4-(methylthio)benzyl]-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3655
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08131142
• LogD (pH = 7.4): 1.5965242
• Log P: 3.001837
• Molar Refractivity: 87.6883 cm^3
• Polarizability: 33.395557 Å^3
• Polar Surface Area: 31.92 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: 3.15
• LOG S: -3.67
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3