ethyl 2-[1-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)piperidin-2-yl]acetate

• ChemBase ID: 772231
• Molecular Formular: C16H21NO6
• Molecular Mass: 323.34104
• Monoisotopic Mass: 323.1368874
• SMILES: C(=O)(c1cc(=O)c(co1)OC)N1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1occ(c(=O)c1)OC
• InChI: InChI=1S/C16H21NO6/c1-3-22-15(19)8-11-6-4-5-7-17(11)16(20)13-9-12(18)14(21-2)10-23-13/h9-11H,3-8H2,1-2H3
• InChIKey: IIDXSOWDUCWZRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(5-methoxy-4-oxo-4H-pyran-2-carbonyl)piperidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[1-(5-methoxy-4-oxopyran-2-carbonyl)piperidin-2-yl]acetate
• Synonyms: ethyl {1-[(5-methoxy-4-oxo-4H-pyran-2-yl)carbonyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.85304946
• LogD (pH = 7.4): 0.8530499
• Log P: 0.8530499
• Molar Refractivity: 83.6889 cm^3
• Polarizability: 31.79248 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.17
• LOG S: -1.7
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 6