ethyl 2-[1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-2-yl]acetate

• ChemBase ID: 415571
• Molecular Formular: C14H19N3O5
• Molecular Mass: 309.31776
• Monoisotopic Mass: 309.13247072
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C14H19N3O5/c1-2-22-12(19)7-9-5-3-4-6-17(9)13(20)10-8-11(18)16-14(21)15-10/h8-9H,2-7H2,1H3,(H2,15,16,18,21)
• InChIKey: UQAVJYDQVHCVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)piperidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[1-(2,6-dioxo-1,3-dihydropyrimidine-4-carbonyl)piperidin-2-yl]acetate
• Synonyms: ethyl {1-[(2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8133135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45963308
• LogD (pH = 7.4): -0.47568512
• Log P: -0.45942372
• Molar Refractivity: 77.0041 cm^3
• Polarizability: 29.36805 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.21
• LOG S: -2.59
• Polar Surface Area: 112.33 Å^2
• Rotatable Bonds: 5