{3-[(2,4-difluorophenyl)methyl]-1-(3-fluoropyridin-2-yl)piperidin-3-yl}methanol

• ChemBase ID: 462443
• Molecular Formular: C18H19F3N2O
• Molecular Mass: 336.3514696
• Monoisotopic Mass: 336.1449479
• SMILES: N1(c2ncccc2F)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1F)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H19F3N2O/c19-14-5-4-13(16(21)9-14)10-18(12-24)6-2-8-23(11-18)17-15(20)3-1-7-22-17/h1,3-5,7,9,24H,2,6,8,10-12H2
• InChIKey: DTKUEDCCVPSRQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2,4-difluorophenyl)methyl]-1-(3-fluoropyridin-2-yl)piperidin-3-yl}methanol
• IUPAC Traditional name: {3-[(2,4-difluorophenyl)methyl]-1-(3-fluoropyridin-2-yl)piperidin-3-yl}methanol
• Synonyms: [3-(2,4-difluorobenzyl)-1-(3-fluoropyridin-2-yl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7602277
• LogD (pH = 7.4): 3.7769048
• Log P: 3.7771218
• Molar Refractivity: 86.7748 cm^3
• Polarizability: 31.960413 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.32
• LOG S: -4.49
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4