3-[1-(2-ethylpyridine-4-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 346343
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: N1(C(=O)c2cc(ncc2)CC)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H22N2O3/c1-2-18-12-15(8-9-21-18)19(23)22-10-4-7-17(13-22)14-5-3-6-16(11-14)20(24)25/h3,5-6,8-9,11-12,17H,2,4,7,10,13H2,1H3,(H,24,25)
• InChIKey: HPMINPGZHWDICE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-ethylpyridine-4-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(2-ethylpyridine-4-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(2-ethylisonicotinoyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.27207
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4181577
• LogD (pH = 7.4): -0.23925611
• Log P: 2.380654
• Molar Refractivity: 95.9561 cm^3
• Polarizability: 36.267025 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -3.72
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4