1-{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}-4-propylpiperazine

• ChemBase ID: 553320
• Molecular Formular: C22H34N4O2S
• Molecular Mass: 418.59596
• Monoisotopic Mass: 418.24024735
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN1CCN(CC1)CCC)Cc1ccccc1
• Canonical SMILES: CCCN1CCN(CC1)Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C
• InChI: InChI=1S/C22H34N4O2S/c1-4-10-24-11-13-25(14-12-24)17-21-15-23-22(29(27,28)18-19(2)3)26(21)16-20-8-6-5-7-9-20/h5-9,15,19H,4,10-14,16-18H2,1-3H3
• InChIKey: QVZFIORCXFRZQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}-4-propylpiperazine
• IUPAC Traditional name: 1-{[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}-4-propylpiperazine
• Synonyms: 1-{[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]methyl}-4-propylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7649573
• LogD (pH = 7.4): 3.1548135
• Log P: 3.3118238
• Molar Refractivity: 119.4031 cm^3
• Polarizability: 47.072803 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.33
• LOG S: -0.52
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 6