2-(ethanesulfonyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1-(2-phenylethyl)-1H-imidazole

• ChemBase ID: 711354
• Molecular Formular: C21H30N4O2S
• Molecular Mass: 402.5535
• Monoisotopic Mass: 402.20894722
• SMILES: c1(n(c(cn1)CN1CC2N(CC1)CCC2)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C21H30N4O2S/c1-2-28(26,27)21-22-15-20(25(21)12-10-18-7-4-3-5-8-18)17-23-13-14-24-11-6-9-19(24)16-23/h3-5,7-8,15,19H,2,6,9-14,16-17H2,1H3
• InChIKey: JNCHFZCFWKARFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-5-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1-(2-phenylethyl)-1H-imidazole
• IUPAC Traditional name: 2-(ethanesulfonyl)-5-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-1-(2-phenylethyl)imidazole
• Synonyms: 2-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793058
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.19239196
• LogD (pH = 7.4): 1.5743796
• Log P: 2.299224
• Molar Refractivity: 113.1011 cm^3
• Polarizability: 44.425304 Å^3
• Polar Surface Area: 58.44 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: 2.91
• LOG S: -0.75
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6