3-[(2,4-difluorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 843811
• Molecular Formular: C19H20F2N2O2
• Molecular Mass: 346.3711064
• Monoisotopic Mass: 346.14928433
• SMILES: C1(C(=O)O)(Cc2c(cc(cc2)F)F)CN(Cc2ncccc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(CCCN(C1)Cc1ccccn1)C(=O)O
• InChI: InChI=1S/C19H20F2N2O2/c20-15-6-5-14(17(21)10-15)11-19(18(24)25)7-3-9-23(13-19)12-16-4-1-2-8-22-16/h1-2,4-6,8,10H,3,7,9,11-13H2,(H,24,25)
• InChIKey: AQWYZMJDPLUYTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,4-difluorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-[(2,4-difluorophenyl)methyl]-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid
• Synonyms: 3-(2,4-difluorobenzyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.206352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7121625
• LogD (pH = 7.4): 0.6080228
• Log P: 0.7099533
• Molar Refractivity: 89.7793 cm^3
• Polarizability: 34.427914 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -4.78
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5