2-(dimethylamino)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide

• ChemBase ID: 614589
• Molecular Formular: C16H24FN3O
• Molecular Mass: 293.3796632
• Monoisotopic Mass: 293.19034062
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CN(C)C)CCC1
• Canonical SMILES: CN(CC(=O)NC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C16H24FN3O/c1-19(2)12-16(21)18-14-7-5-9-20(11-14)10-13-6-3-4-8-15(13)17/h3-4,6,8,14H,5,7,9-12H2,1-2H3,(H,18,21)
• InChIKey: QDNOZEQSKRXOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• IUPAC Traditional name: 2-(dimethylamino)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• Synonyms: N~1~-[1-(2-fluorobenzyl)-3-piperidinyl]-N~2~,N~2~-dimethylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.889327
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0474613
• LogD (pH = 7.4): 0.8982466
• Log P: 1.4362704
• Molar Refractivity: 82.8509 cm^3
• Polarizability: 31.925543 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -0.82
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4