4-(1-ethyl-1H-imidazol-2-yl)-1-[4-(methylsulfanyl)benzenesulfonyl]piperidine

• ChemBase ID: 500777
• Molecular Formular: C17H23N3O2S2
• Molecular Mass: 365.51342
• Monoisotopic Mass: 365.12316899
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)CC)CC1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)S(=O)(=O)N1CCC(CC1)c1nccn1CC
• InChI: InChI=1S/C17H23N3O2S2/c1-3-19-13-10-18-17(19)14-8-11-20(12-9-14)24(21,22)16-6-4-15(23-2)5-7-16/h4-7,10,13-14H,3,8-9,11-12H2,1-2H3
• InChIKey: ADWFYWBWFNVNMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-ethyl-1H-imidazol-2-yl)-1-[4-(methylsulfanyl)benzenesulfonyl]piperidine
• IUPAC Traditional name: 4-(1-ethylimidazol-2-yl)-1-[4-(methylsulfanyl)benzenesulfonyl]piperidine
• Synonyms: 4-(1-ethyl-1H-imidazol-2-yl)-1-{[4-(methylthio)phenyl]sulfonyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8271322
• LogD (pH = 7.4): 2.4788275
• Log P: 2.5096269
• Molar Refractivity: 99.6052 cm^3
• Polarizability: 38.979317 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: 3.03
• LOG S: -4.45
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4