1-[4-(1H-imidazol-1-yl)benzoyl]-4-(2-methanesulfonylethyl)piperazine

• ChemBase ID: 767476
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(CCN1CCN(C(=O)c2ccc(n3cncc3)cc2)CC1)C
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-25(23,24)13-12-19-8-10-20(11-9-19)17(22)15-2-4-16(5-3-15)21-7-6-18-14-21/h2-7,14H,8-13H2,1H3
• InChIKey: GOKHVCGHTSAHOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1H-imidazol-1-yl)benzoyl]-4-(2-methanesulfonylethyl)piperazine
• IUPAC Traditional name: 1-[4-(imidazol-1-yl)benzoyl]-4-(2-methanesulfonylethyl)piperazine
• Synonyms: 1-[4-(1H-imidazol-1-yl)benzoyl]-4-[2-(methylsulfonyl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.0236619
• LogD (pH = 7.4): -0.47291794
• Log P: -0.43878517
• Molar Refractivity: 106.9957 cm^3
• Polarizability: 38.121613 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.76
• LOG S: -2.5
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 5