3-[1-(2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 536128
• Molecular Formular: C20H19N3O4S
• Molecular Mass: 397.44756
• Monoisotopic Mass: 397.1096271
• SMILES: c12c(=O)n(cnc1ccs2)CC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cn1cnc2c(c1=O)scc2
• InChI: InChI=1S/C20H19N3O4S/c24-17(11-23-12-21-16-6-8-28-18(16)19(23)25)22-7-2-5-15(10-22)13-3-1-4-14(9-13)20(26)27/h1,3-4,6,8-9,12,15H,2,5,7,10-11H2,(H,26,27)
• InChIKey: NGSIYCYTNNKHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-{4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl}acetyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(2-{4-oxothieno[3,2-d]pyrimidin-3-yl}acetyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)acetyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0423694
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.51635504
• LogD (pH = 7.4): -1.1485791
• Log P: 1.9864179
• Molar Refractivity: 106.351 cm^3
• Polarizability: 39.03087 Å^3
• Polar Surface Area: 90.28 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: 2.18
• LOG S: -3.96
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4