1-(5-phenoxyfuran-2-carbonyl)-4-(pyridin-3-yl)piperazine

• ChemBase ID: 862994
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(C(=O)N2CCN(CC2)c2cnccc2)oc(cc1)Oc1ccccc1
• Canonical SMILES: O=C(c1ccc(o1)Oc1ccccc1)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C20H19N3O3/c24-20(18-8-9-19(26-18)25-17-6-2-1-3-7-17)23-13-11-22(12-14-23)16-5-4-10-21-15-16/h1-10,15H,11-14H2
• InChIKey: KPUKOXRIJMVHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-phenoxyfuran-2-carbonyl)-4-(pyridin-3-yl)piperazine
• IUPAC Traditional name: 1-(5-phenoxyfuran-2-carbonyl)-4-(pyridin-3-yl)piperazine
• Synonyms: 1-(5-phenoxy-2-furoyl)-4-(3-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 97.2065 cm^3
• Polarizability: 36.843254 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.153855
• LogD (pH = 7.4): 2.4359133
• Log P: 2.4416304

供应商提供(Chembridge)

• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -4.17