1-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-ethylpiperazine

• ChemBase ID: 545971
• Molecular Formular: C20H36N4O3S
• Molecular Mass: 412.58984
• Monoisotopic Mass: 412.25081203
• SMILES: c1(S(=O)(=O)CC2CCCCC2)n(c(cn1)CN1CCN(CC1)CC)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CCCCC1)CN1CCN(CC1)CC
• InChI: InChI=1S/C20H36N4O3S/c1-3-22-9-11-23(12-10-22)16-19-15-21-20(24(19)13-14-27-2)28(25,26)17-18-7-5-4-6-8-18/h15,18H,3-14,16-17H2,1-2H3
• InChIKey: LAFBERANLQRZJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-cyclohexylmethanesulfonyl-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-ethylpiperazine
• IUPAC Traditional name: 1-{[2-cyclohexylmethanesulfonyl-3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-ethylpiperazine
• Synonyms: 1-{[2-[(cyclohexylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-ethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.62236977
• LogD (pH = 7.4): 1.8012615
• Log P: 1.8878328
• Molar Refractivity: 113.3108 cm^3
• Polarizability: 44.819725 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 3.02
• LOG S: -0.1
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7