3-(ethylsulfanyl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase ID: 486035
• Molecular Formular: C17H24N4OS2
• Molecular Mass: 364.52866
• Monoisotopic Mass: 364.13915341
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CCSCC)CCC1
• Canonical SMILES: CCSCCC(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H24N4OS2/c1-2-23-9-5-16(22)20-7-3-4-14(10-20)17-18-6-8-21(17)11-15-12-24-13-19-15/h6,8,12-14H,2-5,7,9-11H2,1H3
• InChIKey: YGFGEWHQMJSAPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethylsulfanyl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(ethylsulfanyl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(ethylthio)propanoyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2057979
• LogD (pH = 7.4): 1.8210253
• Log P: 1.8468553
• Molar Refractivity: 99.3715 cm^3
• Polarizability: 38.24086 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.31
• LOG S: -2.98
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7