4-{1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 546718
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C20H23N3O4/c1-12-17(19(25)22-13(2)21-12)10-18(24)23-9-3-4-16(11-23)14-5-7-15(8-6-14)20(26)27/h5-8,16H,3-4,9-11H2,1-2H3,(H,26,27)(H,21,22,25)
• InChIKey: TXQRKVPMXCYQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 4-{1-[(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.067667
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5851035
• LogD (pH = 7.4): -2.2650368
• Log P: 0.8600015
• Molar Refractivity: 101.3727 cm^3
• Polarizability: 38.071323 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.13
• LOG S: -3.71
• Polar Surface Area: 103.36 Å^2
• Rotatable Bonds: 4