ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidine-3-carboxylate

• ChemBase ID: 320190
• Molecular Formular: C23H27F2NO5
• Molecular Mass: 435.4609864
• Monoisotopic Mass: 435.18572941
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CC(C(=O)OCC)(Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1=CC(=O)CC(O1)(C)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H27F2NO5/c1-4-30-21(29)23(12-15-6-7-16(24)10-18(15)25)8-5-9-26(14-23)20(28)19-11-17(27)13-22(2,3)31-19/h6-7,10-11H,4-5,8-9,12-14H2,1-3H3
• InChIKey: MKLVIBNMLUOEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(2,4-difluorobenzyl)-1-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.369102
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3102934
• LogD (pH = 7.4): 3.3102949
• Log P: 3.3102949
• Molar Refractivity: 111.065 cm^3
• Polarizability: 42.133266 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.53
• LOG S: -3.93
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4