2-(4-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)ethan-1-ol

• ChemBase ID: 864997
• Molecular Formular: C21H32N4O3S
• Molecular Mass: 420.56878
• Monoisotopic Mass: 420.2195119
• SMILES: c1(n(c(cn1)CN1CCN(CC1)CCO)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: OCCN1CCN(CC1)Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)CC
• InChI: InChI=1S/C21H32N4O3S/c1-2-29(27,28)21-22-17-20(18-24-13-11-23(12-14-24)15-16-26)25(21)10-6-9-19-7-4-3-5-8-19/h3-5,7-8,17,26H,2,6,9-16,18H2,1H3
• InChIKey: GLIAGJCDTAQTAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}piperazin-1-yl)ethanol
• Synonyms: 2-(4-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.59307
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.72186124
• LogD (pH = 7.4): 1.554664
• Log P: 1.5881261
• Molar Refractivity: 116.7832 cm^3
• Polarizability: 45.779133 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.4
• LOG S: -1.17
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 9