2-{[2-(3-fluorophenyl)piperidin-1-yl]methyl}pyridine

• ChemBase ID: 392342
• Molecular Formular: C17H19FN2
• Molecular Mass: 270.3445632
• Monoisotopic Mass: 270.15322684
• SMILES: N1(C(c2cc(F)ccc2)CCCC1)Cc1ncccc1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1Cc1ccccn1
• InChI: InChI=1S/C17H19FN2/c18-15-7-5-6-14(12-15)17-9-2-4-11-20(17)13-16-8-1-3-10-19-16/h1,3,5-8,10,12,17H,2,4,9,11,13H2
• InChIKey: YYYGBWLBZKMUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9050167
• LogD (pH = 7.4): 3.3628962
• Log P: 3.5557504
• Molar Refractivity: 78.5628 cm^3
• Polarizability: 30.516972 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.75
• LOG S: -1.21
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3