4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 543011
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H21N3O3/c1-12-10-17(21-13(2)20-12)18(23)22-9-3-4-16(11-22)14-5-7-15(8-6-14)19(24)25/h5-8,10,16H,3-4,9,11H2,1-2H3,(H,24,25)
• InChIKey: GGJCVZALAYRZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-{1-[(2,6-dimethylpyrimidin-4-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0700965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.85129786
• LogD (pH = 7.4): -0.8452287
• Log P: 2.2968736
• Molar Refractivity: 94.4028 cm^3
• Polarizability: 35.324455 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.37
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3