3-{1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 317893
• Molecular Formular: C16H17N3O6S
• Molecular Mass: 379.38768
• Monoisotopic Mass: 379.08380628
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H17N3O6S/c20-14-13(8-17-16(23)18-14)26(24,25)19-6-2-5-12(9-19)10-3-1-4-11(7-10)15(21)22/h1,3-4,7-8,12H,2,5-6,9H2,(H,21,22)(H2,17,18,20,23)
• InChIKey: WUSBFARJAPRASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-[1-(2,4-dioxo-1,3-dihydropyrimidin-5-ylsulfonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409408
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2087308
• LogD (pH = 7.4): -2.8794856
• Log P: 0.2615587
• Molar Refractivity: 91.8719 cm^3
• Polarizability: 35.44553 Å^3
• Polar Surface Area: 132.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.41
• LOG S: -3.37
• Polar Surface Area: 140.4 Å^2
• Rotatable Bonds: 3