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

• ChemBase ID: 424758
• Molecular Formular: C23H34N4O2S
• Molecular Mass: 430.60666
• Monoisotopic Mass: 430.24024735
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN1CCN(CC2CC2)CC1)Cc1ccccc1
• Canonical SMILES: CC(CS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CCN(CC1)CC1CC1)C
• InChI: InChI=1S/C23H34N4O2S/c1-19(2)18-30(28,29)23-24-14-22(27(23)16-20-6-4-3-5-7-20)17-26-12-10-25(11-13-26)15-21-8-9-21/h3-7,14,19,21H,8-13,15-18H2,1-2H3
• InChIKey: JYCALGVHYHBJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5277262
• LogD (pH = 7.4): 3.0072198
• Log P: 3.2130706
• Molar Refractivity: 122.0725 cm^3
• Polarizability: 48.18543 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: 4.13
• LOG S: -1.22
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 8