N-[(2,5-difluorophenyl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 570537
• Molecular Formular: C25H25F2N3O2
• Molecular Mass: 437.4817064
• Monoisotopic Mass: 437.1914835
• SMILES: C(=O)(NCc1c(ccc(c1)F)F)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)F
• InChI: InChI=1S/C25H25F2N3O2/c26-20-6-9-24(27)19(15-20)16-29-25(31)18-4-7-22(8-5-18)32-23-10-13-30(14-11-23)17-21-3-1-2-12-28-21/h1-9,12,15,23H,10-11,13-14,16-17H2,(H,29,31)
• InChIKey: MGIKKKLVNJYGEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-difluorophenyl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(2,5-difluorophenyl)methyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2,5-difluorobenzyl)-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.894879
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.852538
• LogD (pH = 7.4): 3.317651
• Log P: 3.5148466
• Molar Refractivity: 118.9263 cm^3
• Polarizability: 45.136887 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -5.78
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7