4-[1-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 379788
• Molecular Formular: C20H21N3O3S
• Molecular Mass: 383.46404
• Monoisotopic Mass: 383.13036255
• SMILES: n12c(nc(cc1=O)CN1CC(c3ccc(C(=O)O)cc3)CCC1)sc(c2)C
• Canonical SMILES: Cc1cn2c(s1)nc(cc2=O)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H21N3O3S/c1-13-10-23-18(24)9-17(21-20(23)27-13)12-22-8-2-3-16(11-22)14-4-6-15(7-5-14)19(25)26/h4-7,9-10,16H,2-3,8,11-12H2,1H3,(H,25,26)
• InChIKey: LUUQEQZDMCWEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 4-[1-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)piperidin-3-yl]benzoic acid
• Synonyms: 4-{1-[(2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.931857
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.34469602
• LogD (pH = 7.4): 0.24306867
• Log P: 0.34771943
• Molar Refractivity: 108.5954 cm^3
• Polarizability: 40.40873 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -3.88
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 4