4-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine

• ChemBase ID: 849319
• Molecular Formular: C21H36N4O2S
• Molecular Mass: 408.60114
• Monoisotopic Mass: 408.25589741
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CC(N(CC1)C)C)CC1CCCCC1
• Canonical SMILES: CN1CCN(CC1C)Cc1cnc(n1CC1CCCCC1)S(=O)(=O)CC1CC1
• InChI: InChI=1S/C21H36N4O2S/c1-17-13-24(11-10-23(17)2)15-20-12-22-21(28(26,27)16-19-8-9-19)25(20)14-18-6-4-3-5-7-18/h12,17-19H,3-11,13-16H2,1-2H3
• InChIKey: GMDCUALCYBGIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(cyclohexylmethyl)-2-cyclopropylmethanesulfonyl-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine
• IUPAC Traditional name: 4-{[3-(cyclohexylmethyl)-2-cyclopropylmethanesulfonylimidazol-4-yl]methyl}-1,2-dimethylpiperazine
• Synonyms: 4-({1-(cyclohexylmethyl)-2-[(cyclopropylmethyl)sulfonyl]-1H-imidazol-5-yl}methyl)-1,2-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4958977
• LogD (pH = 7.4): 2.6858969
• Log P: 2.7751527
• Molar Refractivity: 113.8795 cm^3
• Polarizability: 45.23087 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: 4.07
• LOG S: -1.02
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 7