6-(3-benzoylpiperidin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 716255
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: N1(c2ncc(C(=O)O)cc2)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C18H18N2O3/c21-17(13-5-2-1-3-6-13)15-7-4-10-20(12-15)16-9-8-14(11-19-16)18(22)23/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H,22,23)
• InChIKey: CUGHFPUDAYLVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-benzoylpiperidin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(3-benzoylpiperidin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 6-(3-benzoyl-1-piperidinyl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.0151494
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3860468
• LogD (pH = 7.4): 0.29547712
• Log P: 1.4685265
• Molar Refractivity: 87.9444 cm^3
• Polarizability: 32.866432 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: 2.5
• LOG S: -3.6
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 4