3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 411559
• Molecular Formular: C19H22F2N2
• Molecular Mass: 316.3881864
• Monoisotopic Mass: 316.17510515
• SMILES: c1(CCC2CN(Cc3cnccc3)CCC2)c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)Cc1cccnc1)F
• InChI: InChI=1S/C19H22F2N2/c20-18-6-1-7-19(21)17(18)9-8-15-5-3-11-23(13-15)14-16-4-2-10-22-12-16/h1-2,4,6-7,10,12,15H,3,5,8-9,11,13-14H2
• InChIKey: WNALQPOYRBXIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.190346
• LogD (pH = 7.4): 2.8940916
• Log P: 4.2206545
• Molar Refractivity: 88.7872 cm^3
• Polarizability: 33.7803 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.87
• LOG S: -2.5
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5