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

• ChemBase ID: 711402
• Molecular Formular: C19H20F2N2O2
• Molecular Mass: 346.3711064
• Monoisotopic Mass: 346.14928433
• SMILES: C1(C(=O)O)(Cc2c(cc(cc2)F)F)CN(Cc2ccncc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC1(CCCN(C1)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C19H20F2N2O2/c20-16-3-2-15(17(21)10-16)11-19(18(24)25)6-1-9-23(13-19)12-14-4-7-22-8-5-14/h2-5,7-8,10H,1,6,9,11-13H2,(H,24,25)
• InChIKey: HPPKWKKBFCXXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0281105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6118026
• LogD (pH = 7.4): 0.60045326
• Log P: 0.6154007
• Molar Refractivity: 90.3015 cm^3
• Polarizability: 34.426865 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