1-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine

• ChemBase ID: 478014
• Molecular Formular: C22H24F3N3O
• Molecular Mass: 403.4406696
• Monoisotopic Mass: 403.18714706
• SMILES: N1(C(=O)c2cc(c(cc2)F)F)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H24F3N3O/c23-17-4-6-18(7-5-17)26-10-12-27(13-11-26)19-2-1-9-28(15-19)22(29)16-3-8-20(24)21(25)14-16/h3-8,14,19H,1-2,9-13,15H2
• InChIKey: VMAXUMGFPHQVEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• IUPAC Traditional name: 1-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-4-(4-fluorophenyl)piperazine
• Synonyms: 1-[1-(3,4-difluorobenzoyl)-3-piperidinyl]-4-(4-fluorophenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0323339
• LogD (pH = 7.4): 3.6236064
• Log P: 3.921793
• Molar Refractivity: 107.3579 cm^3
• Polarizability: 39.588856 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.15
• LOG S: -4.88
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3