1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine

• ChemBase ID: 255920
• Molecular Formular: C11H19N3O2S
• Molecular Mass: 257.35246
• Monoisotopic Mass: 257.11979786
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C11H19N3O2S/c1-8-4-6-14(7-5-8)17(15,16)11-9(2)12-13-10(11)3/h8H,4-7H2,1-3H3,(H,12,13)
• InChIKey: CCSQZNBZBSKIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylpiperidine
• IUPAC Traditional name: 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-4-methylpiperidine
• Synonyms: 1-[(3,5-dimethyl-1H-pyrazole-4-)sulfonyl]-4-methylpiperidine

Database IDs

• MDL Number: MFCD07366377
• PubChem SID: 164311830
• PubChem CID: 3331839

CALCULATED PROPERTIES

• Acid pKa: 10.985585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79894674
• LogD (pH = 7.4): 0.7990171
• Log P: 0.7991294
• Molar Refractivity: 68.1285 cm^3
• Polarizability: 26.306988 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 2.086

Product Information

• Purity: 95%