4-{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-3,3-dimethylpiperazin-2-one

• ChemBase ID: 659052
• Molecular Formular: C20H28N4O3S
• Molecular Mass: 404.52632
• Monoisotopic Mass: 404.18821178
• SMILES: c1(n(c(cn1)CN1C(C(=O)NCC1)(C)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: O=C1NCCN(C1(C)C)Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C
• InChI: InChI=1S/C20H28N4O3S/c1-20(2)18(25)21-11-13-23(20)15-17-14-22-19(28(3,26)27)24(17)12-7-10-16-8-5-4-6-9-16/h4-6,8-9,14H,7,10-13,15H2,1-3H3,(H,21,25)
• InChIKey: PBYCKQIGGCGXGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-3,3-dimethylpiperazin-2-one
• IUPAC Traditional name: 4-{[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}-3,3-dimethylpiperazin-2-one
• Synonyms: 3,3-dimethyl-4-{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.566233
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6445141
• LogD (pH = 7.4): 1.6468036
• Log P: 1.6468332
• Molar Refractivity: 109.8169 cm^3
• Polarizability: 43.01026 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.65
• LOG S: -1.49
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6