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

• ChemBase ID: 444076
• Molecular Formular: C18H32N4O3S
• Molecular Mass: 384.53668
• Monoisotopic Mass: 384.2195119
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN1CCN(CC1)CCC)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC1CC1)CN1CCN(CC1)CCC
• InChI: InChI=1S/C18H32N4O3S/c1-3-6-20-7-9-21(10-8-20)14-17-13-19-18(22(17)11-12-25-2)26(23,24)15-16-4-5-16/h13,16H,3-12,14-15H2,1-2H3
• InChIKey: UTQXTCMICQFNPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.4708304
• LogD (pH = 7.4): 0.91944534
• Log P: 1.0766492
• Molar Refractivity: 104.0318 cm^3
• Polarizability: 41.14462 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.87
• LOG S: 0.5
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7