1-(3-carbamoylpyridin-2-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase ID: 816447
• Molecular Formular: C19H20FN3O4
• Molecular Mass: 373.3782032
• Monoisotopic Mass: 373.14378436
• SMILES: c1(c(C(=O)N)cccn1)N1CCC(Oc2c(ccc(c2)C)F)(C(=O)O)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)c1ncccc1C(=O)N)C(=O)O)F
• InChI: InChI=1S/C19H20FN3O4/c1-12-4-5-14(20)15(11-12)27-19(18(25)26)6-9-23(10-7-19)17-13(16(21)24)3-2-8-22-17/h2-5,8,11H,6-7,9-10H2,1H3,(H2,21,24)(H,25,26)
• InChIKey: NPWLGZFXFVWGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-carbamoylpyridin-2-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-carbamoylpyridin-2-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• Synonyms: 1-[3-(aminocarbonyl)pyridin-2-yl]-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4730403
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.42491528
• LogD (pH = 7.4): -0.9633
• Log P: 0.88692605
• Molar Refractivity: 97.0878 cm^3
• Polarizability: 36.048237 Å^3
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.8
• LOG S: -3.46
• Polar Surface Area: 105.75 Å^2
• Rotatable Bonds: 5