2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-[(3-methylthiophen-2-yl)sulfonyl]piperidine

• ChemBase ID: 550086
• Molecular Formular: C16H23N3O2S2
• Molecular Mass: 353.50272
• Monoisotopic Mass: 353.12316899
• SMILES: S(=O)(=O)(c1c(ccs1)C)N1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: Cc1ccsc1S(=O)(=O)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C16H23N3O2S2/c1-13-8-12-22-16(13)23(20,21)19-10-4-3-5-14(19)6-7-15-17-9-11-18(15)2/h8-9,11-12,14H,3-7,10H2,1-2H3
• InChIKey: PREANUOLRWVKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-[(3-methylthiophen-2-yl)sulfonyl]piperidine
• IUPAC Traditional name: 2-[2-(1-methylimidazol-2-yl)ethyl]-1-(3-methylthiophen-2-ylsulfonyl)piperidine
• Synonyms: 2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-[(3-methyl-2-thienyl)sulfonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0916944
• LogD (pH = 7.4): 2.7866096
• Log P: 2.8251407
• Molar Refractivity: 92.3739 cm^3
• Polarizability: 36.406193 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.4
• LOG S: -3.83
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4