2-[4-(piperidine-1-carbonyl)pyridin-2-yl]benzoic acid

• ChemBase ID: 659194
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: C(=O)(N1CCCCC1)c1cc(c2c(C(=O)O)cccc2)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)c1ccccc1C(=O)O)N1CCCCC1
• InChI: InChI=1S/C18H18N2O3/c21-17(20-10-4-1-5-11-20)13-8-9-19-16(12-13)14-6-2-3-7-15(14)18(22)23/h2-3,6-9,12H,1,4-5,10-11H2,(H,22,23)
• InChIKey: ACRNUHWJBLZNSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(piperidine-1-carbonyl)pyridin-2-yl]benzoic acid
• IUPAC Traditional name: 2-[4-(piperidine-1-carbonyl)pyridin-2-yl]benzoic acid
• Synonyms: 2-[4-(piperidin-1-ylcarbonyl)pyridin-2-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4365427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5101845
• LogD (pH = 7.4): -0.8074175
• Log P: 2.4013395
• Molar Refractivity: 86.9353 cm^3
• Polarizability: 34.017784 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -2.4
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3