2-{1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl}ethan-1-amine

• ChemBase ID: 852360
• Molecular Formular: C14H20ClFN2
• Molecular Mass: 270.7734032
• Monoisotopic Mass: 270.12990455
• SMILES: N1(Cc2c(cc(cc2)Cl)F)CC(CCC1)CCN
• Canonical SMILES: NCCC1CCCN(C1)Cc1ccc(cc1F)Cl
• InChI: InChI=1S/C14H20ClFN2/c15-13-4-3-12(14(16)8-13)10-18-7-1-2-11(9-18)5-6-17/h3-4,8,11H,1-2,5-7,9-10,17H2
• InChIKey: DEEWKVNZTUDXLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl}ethan-1-amine
• IUPAC Traditional name: 2-{1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl}ethanamine
• Synonyms: 2-[1-(4-chloro-2-fluorobenzyl)piperidin-3-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5719433
• LogD (pH = 7.4): -0.40476987
• Log P: 2.7777364
• Molar Refractivity: 74.4227 cm^3
• Polarizability: 28.901152 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.2
• LOG S: -2.05
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4