3-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 460051
• Molecular Formular: C18H21FN2
• Molecular Mass: 284.3711432
• Monoisotopic Mass: 284.1688769
• SMILES: N1(Cc2cnccc2)CCC(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H21FN2/c19-18-5-3-15(4-6-18)12-16-7-10-21(11-8-16)14-17-2-1-9-20-13-17/h1-6,9,13,16H,7-8,10-12,14H2
• InChIKey: MNFBDEYOWQOIET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)pyridine
• Synonyms: 3-{[4-(4-fluorobenzyl)-1-piperidinyl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5488366
• LogD (pH = 7.4): 2.262199
• Log P: 3.55543
• Molar Refractivity: 84.0468 cm^3
• Polarizability: 32.285755 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: 3.75
• LOG S: -3.27
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4