N-(2-{1-[(4-chloro-2-fluorophenyl)methyl]piperidin-2-yl}ethyl)acetamide

• ChemBase ID: 340167
• Molecular Formular: C16H22ClFN2O
• Molecular Mass: 312.8100832
• Monoisotopic Mass: 312.14046923
• SMILES: N1(Cc2c(cc(cc2)Cl)F)C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1Cc1ccc(cc1F)Cl
• InChI: InChI=1S/C16H22ClFN2O/c1-12(21)19-8-7-15-4-2-3-9-20(15)11-13-5-6-14(17)10-16(13)18/h5-6,10,15H,2-4,7-9,11H2,1H3,(H,19,21)
• InChIKey: BEGWGGLGZSTEKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(4-chloro-2-fluorophenyl)methyl]piperidin-2-yl}ethyl)acetamide
• IUPAC Traditional name: N-(2-{1-[(4-chloro-2-fluorophenyl)methyl]piperidin-2-yl}ethyl)acetamide
• Synonyms: N-{2-[1-(4-chloro-2-fluorobenzyl)-2-piperidinyl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.784825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7073997
• LogD (pH = 7.4): 2.325025
• Log P: 2.6533449
• Molar Refractivity: 83.6931 cm^3
• Polarizability: 32.29068 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.95
• LOG S: -3.15
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5