(2-{1-[(3-chloro-5-fluorophenyl)methyl]piperidin-2-yl}ethyl)dimethylamine

• ChemBase ID: 734784
• Molecular Formular: C16H24ClFN2
• Molecular Mass: 298.8265632
• Monoisotopic Mass: 298.16120468
• SMILES: N1(Cc2cc(cc(c2)F)Cl)C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1Cc1cc(F)cc(c1)Cl)C
• InChI: InChI=1S/C16H24ClFN2/c1-19(2)8-6-16-5-3-4-7-20(16)12-13-9-14(17)11-15(18)10-13/h9-11,16H,3-8,12H2,1-2H3
• InChIKey: FDXONPFRXQMYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{1-[(3-chloro-5-fluorophenyl)methyl]piperidin-2-yl}ethyl)dimethylamine
• IUPAC Traditional name: (2-{1-[(3-chloro-5-fluorophenyl)methyl]piperidin-2-yl}ethyl)dimethylamine
• Synonyms: 2-[1-(3-chloro-5-fluorobenzyl)-2-piperidinyl]-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.73132133
• LogD (pH = 7.4): 1.3504926
• Log P: 3.6501267
• Molar Refractivity: 84.3186 cm^3
• Polarizability: 32.58076 Å^3
• Polar Surface Area: 6.48 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: 3.06
• LOG S: -2.98
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5