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

• ChemBase ID: 596014
• Molecular Formular: C16H22N4OS2
• Molecular Mass: 350.50208
• Monoisotopic Mass: 350.12350334
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CCSC)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C16H22N4OS2/c1-22-8-4-15(21)19-6-2-3-13(9-19)16-17-5-7-20(16)10-14-11-23-12-18-14/h5,7,11-13H,2-4,6,8-10H2,1H3
• InChIKey: ABOFZYKHEXBUKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(methylsulfanyl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(methylthio)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): 0.95276797
• LogD (pH = 7.4): 1.5679952
• Log P: 1.5938253
• Molar Refractivity: 94.5737 cm^3
• Polarizability: 36.403976 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.78
• LOG S: -2.42
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6