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

• ChemBase ID: 369727
• Molecular Formular: C20H30N4O2S
• Molecular Mass: 390.5428
• Monoisotopic Mass: 390.20894722
• SMILES: c1(n(c(cn1)CN1CCN(CC1)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCN(CC1)C
• InChI: InChI=1S/C20H30N4O2S/c1-3-27(25,26)20-21-16-19(17-23-14-12-22(2)13-15-23)24(20)11-7-10-18-8-5-4-6-9-18/h4-6,8-9,16H,3,7,10-15,17H2,1-2H3
• InChIKey: IETKSCSQJNFLAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 0
• Log P: 2.94
• LOG S: -0.61

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 19.793201
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2598603
• LogD (pH = 7.4): 2.2293625
• Log P: 2.278228
• Molar Refractivity: 110.4909 cm^3
• Polarizability: 43.31315 Å^3
• Polar Surface Area: 58.44 Å^2