1-(4-methanesulfonylpiperazin-1-yl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase ID: 638301
• Molecular Formular: C14H24N4O3S
• Molecular Mass: 328.43036
• Monoisotopic Mass: 328.15691165
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCN(S(=O)(=O)C)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H24N4O3S/c1-11(2)13-15-5-6-18(13)12(3)14(19)16-7-9-17(10-8-16)22(4,20)21/h5-6,11-12H,7-10H2,1-4H3
• InChIKey: PMXASFCSUHWYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonylpiperazin-1-yl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-1-(4-methanesulfonylpiperazin-1-yl)propan-1-one
• Synonyms: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-(methylsulfonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2494378
• LogD (pH = 7.4): -0.4313618
• Log P: -0.2987515
• Molar Refractivity: 83.668 cm^3
• Polarizability: 33.18037 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.14
• LOG S: -3.02
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 3