3-[1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 781445
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: c12=NCCCn1c(CC(=O)N1CC(c3cc(C(=O)O)ccc3)CCC1)cs2
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C20H23N3O3S/c24-18(11-17-13-27-20-21-7-3-9-23(17)20)22-8-2-6-16(12-22)14-4-1-5-15(10-14)19(25)26/h1,4-5,10,13,16H,2-3,6-9,11-12H2,(H,25,26)
• InChIKey: WIUIUISDOBWUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0401354
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0120969415
• LogD (pH = 7.4): -0.65937626
• Log P: 0.002226086
• Molar Refractivity: 107.5113 cm^3
• Polarizability: 40.34121 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: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -4.12
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 4