3,5-difluoro-2-({4-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 553127
• Molecular Formular: C18H19F3N2
• Molecular Mass: 320.3520696
• Monoisotopic Mass: 320.15003328
• SMILES: c1(ncc(cc1F)F)CN1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1cnc(c(c1)F)CN1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C18H19F3N2/c19-15-10-17(21)18(22-11-15)12-23-7-5-13(6-8-23)9-14-3-1-2-4-16(14)20/h1-4,10-11,13H,5-9,12H2
• InChIKey: MKRTWKMRFGYZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-2-({4-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3,5-difluoro-2-({4-[(2-fluorophenyl)methyl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3,5-difluoro-2-{[4-(2-fluorobenzyl)-1-piperidinyl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0337658
• LogD (pH = 7.4): 3.886882
• Log P: 3.9223058
• Molar Refractivity: 83.9574 cm^3
• Polarizability: 31.653412 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.15
• LOG S: -4.23
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4