1-(3,5-difluoropyridine-2-carbonyl)-4-(2-phenoxyethyl)piperazine

• ChemBase ID: 852250
• Molecular Formular: C18H19F2N3O2
• Molecular Mass: 347.3591664
• Monoisotopic Mass: 347.1445333
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccccc2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C18H19F2N3O2/c19-14-12-16(20)17(21-13-14)18(24)23-8-6-22(7-9-23)10-11-25-15-4-2-1-3-5-15/h1-5,12-13H,6-11H2
• InChIKey: NWZIUNVSRVYHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-difluoropyridine-2-carbonyl)-4-(2-phenoxyethyl)piperazine
• IUPAC Traditional name: 1-(3,5-difluoropyridine-2-carbonyl)-4-(2-phenoxyethyl)piperazine
• Synonyms: 1-[(3,5-difluoro-2-pyridinyl)carbonyl]-4-(2-phenoxyethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3177395
• LogD (pH = 7.4): 2.1796813
• Log P: 2.215989
• Molar Refractivity: 89.436 cm^3
• Polarizability: 33.78964 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -2.71
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5