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

• ChemBase ID: 514208
• Molecular Formular: C13H19N3O6S
• Molecular Mass: 345.37146
• Monoisotopic Mass: 345.09945634
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1S(=O)(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C13H19N3O6S/c1-2-22-11(17)7-9-5-3-4-6-16(9)23(20,21)10-8-14-13(19)15-12(10)18/h8-9H,2-7H2,1H3,(H2,14,15,18,19)
• InChIKey: IDPUBNOAZGBDSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)sulfonyl]piperidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-[1-(2,4-dioxo-1,3-dihydropyrimidin-5-ylsulfonyl)piperidin-2-yl]acetate
• Synonyms: ethyl {1-[(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)sulfonyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.256829
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.617411
• LogD (pH = 7.4): -0.62326425
• Log P: -0.61733586
• Molar Refractivity: 80.021 cm^3
• Polarizability: 31.716223 Å^3
• Polar Surface Area: 121.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.44
• LOG S: -3.7
• Polar Surface Area: 129.4 Å^2
• Rotatable Bonds: 5