3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid

• ChemBase ID: 415965
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: C1(C(=O)O)(CN(Cc2cnccc2)CCC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC1(CCCN(C1)Cc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H21FN2O2/c20-17-6-4-15(5-7-17)11-19(18(23)24)8-2-10-22(14-19)13-16-3-1-9-21-12-16/h1,3-7,9,12H,2,8,10-11,13-14H2,(H,23,24)
• InChIKey: HWFOGLGKQFZLBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid
• Synonyms: 3-(4-fluorobenzyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4505591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4701172
• LogD (pH = 7.4): 0.46757784
• Log P: 0.47219753
• Molar Refractivity: 90.0851 cm^3
• Polarizability: 34.71891 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: 2.58
• LOG S: -4.57
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5