1-(3-carbamoylpyridin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 574525
• Molecular Formular: C19H20FN3O3
• Molecular Mass: 357.3788032
• Monoisotopic Mass: 357.14886974
• SMILES: C1(CN(c2c(C(=O)N)cccn2)CCC1)(C(=O)O)Cc1c(F)cccc1
• Canonical SMILES: NC(=O)c1cccnc1N1CCCC(C1)(Cc1ccccc1F)C(=O)O
• InChI: InChI=1S/C19H20FN3O3/c20-15-7-2-1-5-13(15)11-19(18(25)26)8-4-10-23(12-19)17-14(16(21)24)6-3-9-22-17/h1-3,5-7,9H,4,8,10-12H2,(H2,21,24)(H,25,26)
• InChIKey: UWWYOJTZWAGCDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-carbamoylpyridin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-carbamoylpyridin-2-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
• Synonyms: 1-[3-(aminocarbonyl)pyridin-2-yl]-3-(2-fluorobenzyl)piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9656136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.258179
• LogD (pH = 7.4): -0.28358898
• Log P: 1.5206469
• Molar Refractivity: 95.3629 cm^3
• Polarizability: 35.398098 Å^3
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.54
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 5