3-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 675811
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H20N2O3/c1-13-7-8-16(11-20-13)18(22)21-9-3-6-17(12-21)14-4-2-5-15(10-14)19(23)24/h2,4-5,7-8,10-11,17H,3,6,9,12H2,1H3,(H,23,24)
• InChIKey: QKNHMZQTCSZFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(6-methylpyridin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8679516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7106898
• LogD (pH = 7.4): -0.9329122
• Log P: 1.4494874
• Molar Refractivity: 91.3292 cm^3
• Polarizability: 34.429333 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: 1.96
• LOG S: -3.24
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3