3-[({1-[(2,3,4-trifluorophenyl)methyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase ID: 791778
• Molecular Formular: C18H19F3N2O
• Molecular Mass: 336.3514696
• Monoisotopic Mass: 336.1449479
• SMILES: c1(c(c(CN2CC(OCc3cnccc3)CCC2)ccc1F)F)F
• Canonical SMILES: Fc1ccc(c(c1F)F)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H19F3N2O/c19-16-6-5-14(17(20)18(16)21)10-23-8-2-4-15(11-23)24-12-13-3-1-7-22-9-13/h1,3,5-7,9,15H,2,4,8,10-12H2
• InChIKey: HVOFFEPATSVPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({1-[(2,3,4-trifluorophenyl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC Traditional name: 3-[({1-[(2,3,4-trifluorophenyl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• Synonyms: 3-({[1-(2,3,4-trifluorobenzyl)-3-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.14066
• LogD (pH = 7.4): 3.2096496
• Log P: 3.2681382
• Molar Refractivity: 85.9603 cm^3
• Polarizability: 32.448853 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -1.47
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5