2-(3-hydroxyphenyl)-1-[4-(pyridin-3-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 693600
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CCN(CC1)c1cnccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C17H19N3O2/c21-16-5-1-3-14(11-16)12-17(22)20-9-7-19(8-10-20)15-4-2-6-18-13-15/h1-6,11,13,21H,7-10,12H2
• InChIKey: XMMFJXNPSOYYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)-1-[4-(pyridin-3-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-hydroxyphenyl)-1-[4-(pyridin-3-yl)piperazin-1-yl]ethanone
• Synonyms: 3-{2-oxo-2-[4-(3-pyridinyl)-1-piperazinyl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.43812
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.18058
• LogD (pH = 7.4): 1.4587513
• Log P: 1.4684056
• Molar Refractivity: 85.3538 cm^3
• Polarizability: 32.293964 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.06
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3