(3S)-4-{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase ID: 584183
• Molecular Formular: C22H32N4O3S
• Molecular Mass: 432.57948
• Monoisotopic Mass: 432.2195119
• SMILES: c1(n(c(cn1)CN1[C@H](C(=O)N(CC1)CC(C)C)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN1CCN(C(=O)[C@@H]1C)CC(C)C
• InChI: InChI=1S/C22H32N4O3S/c1-5-30(28,29)22-23-13-20(26(22)15-19-9-7-6-8-10-19)16-24-11-12-25(14-17(2)3)21(27)18(24)4/h6-10,13,17-18H,5,11-12,14-16H2,1-4H3/t18-/m0/s1
• InChIKey: UYEHFMMGBGTCFK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC Traditional name: (3S)-4-{[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• Synonyms: (3S)-4-{[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1-isobutyl-3-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.790821
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4553213
• LogD (pH = 7.4): 2.4577825
• Log P: 2.457814
• Molar Refractivity: 119.0541 cm^3
• Polarizability: 46.761456 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.95
• LOG S: -1.07
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 6