2-(propan-2-yloxy)-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 677879
• Molecular Formular: C15H23N3O2
• Molecular Mass: 277.36202
• Monoisotopic Mass: 277.17902699
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)C(OC(C)C)C
• Canonical SMILES: CC(C(=O)N1CCN(CC1)c1ccncc1)OC(C)C
• InChI: InChI=1S/C15H23N3O2/c1-12(2)20-13(3)15(19)18-10-8-17(9-11-18)14-4-6-16-7-5-14/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: HXGITLSJWNDRSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yloxy)-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 2-isopropoxy-1-[4-(pyridin-4-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-(2-isopropoxypropanoyl)-4-pyridin-4-ylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.12272613
• LogD (pH = 7.4): 0.27103472
• Log P: 1.1056569
• Molar Refractivity: 78.7657 cm^3
• Polarizability: 30.156418 Å^3
• Polar Surface Area: 45.67 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: 1.01
• LOG S: -2.09
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4