2-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}benzoic acid

• ChemBase ID: 786836
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: N1(C(=O)c2cnc(c3c(C(=O)O)cccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C23H26N2O4/c1-15(2)12-21(26)17-6-5-11-25(14-17)22(27)16-9-10-20(24-13-16)18-7-3-4-8-19(18)23(28)29/h3-4,7-10,13,15,17H,5-6,11-12,14H2,1-2H3,(H,28,29)
• InChIKey: FWBWTIOQXITNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}benzoic acid
• IUPAC Traditional name: 2-{5-[3-(3-methylbutanoyl)piperidine-1-carbonyl]pyridin-2-yl}benzoic acid
• Synonyms: 2-(5-{[3-(3-methylbutanoyl)piperidin-1-yl]carbonyl}pyridin-2-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4576383
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6464291
• LogD (pH = 7.4): 0.33193636
• Log P: 3.5051332
• Molar Refractivity: 110.3488 cm^3
• Polarizability: 43.299255 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.49
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 6