2-[(3-benzoylpiperidin-1-yl)methyl]pyridine-3-carboxylic acid

• ChemBase ID: 649244
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: c1(c(CN2CC(C(=O)c3ccccc3)CCC2)nccc1)C(=O)O
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C19H20N2O3/c22-18(14-6-2-1-3-7-14)15-8-5-11-21(12-15)13-17-16(19(23)24)9-4-10-20-17/h1-4,6-7,9-10,15H,5,8,11-13H2,(H,23,24)
• InChIKey: LUWOJRVCLXZMMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-benzoylpiperidin-1-yl)methyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(3-benzoylpiperidin-1-yl)methyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(3-benzoylpiperidin-1-yl)methyl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1667876
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25371864
• LogD (pH = 7.4): -0.57310057
• Log P: -0.2523356
• Molar Refractivity: 91.2228 cm^3
• Polarizability: 35.087708 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -1.75
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5