1-[(4-methanesulfonylphenyl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 700918
• Molecular Formular: C18H25N3O2S
• Molecular Mass: 347.475
• Monoisotopic Mass: 347.16674806
• SMILES: S(=O)(=O)(c1ccc(CN2C(CCn3nccc3)CCCC2)cc1)C
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H25N3O2S/c1-24(22,23)18-8-6-16(7-9-18)15-20-12-3-2-5-17(20)10-14-21-13-4-11-19-21/h4,6-9,11,13,17H,2-3,5,10,12,14-15H2,1H3
• InChIKey: HTBRPLOOQXREAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methanesulfonylphenyl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-[(4-methanesulfonylphenyl)methyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-[4-(methylsulfonyl)benzyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.41838083
• LogD (pH = 7.4): 1.800961
• Log P: 1.954625
• Molar Refractivity: 108.2743 cm^3
• Polarizability: 38.1525 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.24
• LOG S: -1.78
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 6