ethyl 2-{1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]piperidin-2-yl}acetate

• ChemBase ID: 835197
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(C(=O)CCc2c(nc(nc2C)O)C)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H27N3O4/c1-4-25-17(23)11-14-7-5-6-10-21(14)16(22)9-8-15-12(2)19-18(24)20-13(15)3/h14H,4-11H2,1-3H3,(H,19,20,24)
• InChIKey: ORTJWRJUZJOZNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]piperidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-{1-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]piperidin-2-yl}acetate
• Synonyms: ethyl {1-[3-(2-hydroxy-4,6-dimethyl-5-pyrimidinyl)propanoyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5382472
• LogD (pH = 7.4): 1.5382537
• Log P: 1.5382543
• Molar Refractivity: 93.4703 cm^3
• Polarizability: 36.07085 Å^3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.28
• LOG S: -3.3
• Polar Surface Area: 92.62 Å^2
• Rotatable Bonds: 7