methyl 2-[1-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyl)piperidin-4-yl]acetate

• ChemBase ID: 226100
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c12c(C(=O)N3CCC(CC(=O)OC)CC3)cccc2c(=O)c(c(o1)c1ccccc1)C
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)c1cccc2c1oc(c1ccccc1)c(c2=O)C
• InChI: InChI=1S/C25H25NO5/c1-16-22(28)19-9-6-10-20(24(19)31-23(16)18-7-4-3-5-8-18)25(29)26-13-11-17(12-14-26)15-21(27)30-2/h3-10,17H,11-15H2,1-2H3
• InChIKey: VARZJKDZYNMEQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(3-methyl-4-oxo-2-phenyl-4H-chromene-8-carbonyl)piperidin-4-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(3-methyl-4-oxo-2-phenylchromene-8-carbonyl)piperidin-4-yl]acetate

Database IDs

• PubChem SID: 164282010
• PubChem CID: 71692078

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0685337
• LogD (pH = 7.4): 3.0685341
• Log P: 3.0685341
• Molar Refractivity: 117.9262 cm^3
• Polarizability: 44.715565 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds