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

• ChemBase ID: 402274
• Molecular Formular: C23H27N3S
• Molecular Mass: 377.54558
• Monoisotopic Mass: 377.19256888
• SMILES: c1(c([nH]nc1)C1CCN(Cc2ccc(SC)cc2)CC1)Cc1ccccc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C23H27N3S/c1-27-22-9-7-19(8-10-22)17-26-13-11-20(12-14-26)23-21(16-24-25-23)15-18-5-3-2-4-6-18/h2-10,16,20H,11-15,17H2,1H3,(H,24,25)
• InChIKey: RJHGIRMQXLHSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.066057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2110913
• LogD (pH = 7.4): 3.9690247
• Log P: 5.0520744
• Molar Refractivity: 117.5243 cm^3
• Polarizability: 44.788292 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.79
• LOG S: -5.48
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5