1-(4-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 407975
• Molecular Formular: C21H30N4O3S
• Molecular Mass: 418.5529
• Monoisotopic Mass: 418.20386184
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN1CCN(C(=O)C)CC1)CCc1ccccc1
• Canonical SMILES: CC(S(=O)(=O)c1ncc(n1CCc1ccccc1)CN1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C21H30N4O3S/c1-17(2)29(27,28)21-22-15-20(16-23-11-13-24(14-12-23)18(3)26)25(21)10-9-19-7-5-4-6-8-19/h4-8,15,17H,9-14,16H2,1-3H3
• InChIKey: DHYRRIFEVZAFNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}piperazin-1-yl)ethanone
• Synonyms: 1-acetyl-4-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6216679
• LogD (pH = 7.4): 1.6292208
• Log P: 1.629318
• Molar Refractivity: 114.4969 cm^3
• Polarizability: 44.847034 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.0
• LOG S: -0.2
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 6