2-({3-[(2,2-difluoroacetamido)methyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase ID: 543923
• Molecular Formular: C16H20F2N2O3
• Molecular Mass: 326.3384064
• Monoisotopic Mass: 326.14419895
• SMILES: N1(Cc2c(C(=O)O)cccc2)CC(CNC(=O)C(F)F)CCC1
• Canonical SMILES: O=C(C(F)F)NCC1CCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C16H20F2N2O3/c17-14(18)15(21)19-8-11-4-3-7-20(9-11)10-12-5-1-2-6-13(12)16(22)23/h1-2,5-6,11,14H,3-4,7-10H2,(H,19,21)(H,22,23)
• InChIKey: LBVIIJYXUXSVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[(2,2-difluoroacetamido)methyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-({3-[(2,2-difluoroacetamido)methyl]piperidin-1-yl}methyl)benzoic acid
• Synonyms: 2-[(3-{[(difluoroacetyl)amino]methyl}piperidin-1-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.204844
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2123811
• LogD (pH = 7.4): -1.222864
• Log P: -1.2114795
• Molar Refractivity: 81.5405 cm^3
• Polarizability: 30.764711 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.59
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5