2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 788632
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCN(C(=O)c2sccc2)CC1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C18H24N4O2S/c1-13(2)16-19-6-7-22(16)14(3)17(23)20-8-10-21(11-9-20)18(24)15-5-4-12-25-15/h4-7,12-14H,8-11H2,1-3H3
• InChIKey: XDFZZVWPCHIGFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]propan-1-one
• Synonyms: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-(2-thienylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0225792
• LogD (pH = 7.4): 1.8406552
• Log P: 1.9732655
• Molar Refractivity: 97.6274 cm^3
• Polarizability: 37.0942 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.07
• LOG S: -2.74
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4