1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase ID: 825316
• Molecular Formular: C19H25N3OS
• Molecular Mass: 343.4863
• Monoisotopic Mass: 343.17183344
• SMILES: c1(C2CN(C(=O)Cc3ccc(SC)cc3)CCC2)n(ccn1)CC
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C19H25N3OS/c1-3-21-12-10-20-19(21)16-5-4-11-22(14-16)18(23)13-15-6-8-17(24-2)9-7-15/h6-10,12,16H,3-5,11,13-14H2,1-2H3
• InChIKey: UKTVUNRLUYXXGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• Synonyms: 3-(1-ethyl-1H-imidazol-2-yl)-1-{[4-(methylthio)phenyl]acetyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2214882
• LogD (pH = 7.4): 2.8612576
• Log P: 2.890309
• Molar Refractivity: 100.4231 cm^3
• Polarizability: 38.590485 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.65
• LOG S: -3.97
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5