2-[(4-benzylpiperidin-1-yl)methyl]-3,5-difluoropyridine

• ChemBase ID: 360370
• Molecular Formular: C18H20F2N2
• Molecular Mass: 302.3616064
• Monoisotopic Mass: 302.15945509
• SMILES: c1(ncc(cc1F)F)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: Fc1cnc(c(c1)F)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H20F2N2/c19-16-11-17(20)18(21-12-16)13-22-8-6-15(7-9-22)10-14-4-2-1-3-5-14/h1-5,11-12,15H,6-10,13H2
• InChIKey: YBNRBQANCYKMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-benzylpiperidin-1-yl)methyl]-3,5-difluoropyridine
• IUPAC Traditional name: 2-[(4-benzylpiperidin-1-yl)methyl]-3,5-difluoropyridine
• Synonyms: 2-[(4-benzyl-1-piperidinyl)methyl]-3,5-difluoropyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.768481
• LogD (pH = 7.4): 3.7315872
• Log P: 3.7796037
• Molar Refractivity: 83.741 cm^3
• Polarizability: 31.941574 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: 4.01
• LOG S: -4.04
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4