ethyl 1-[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]piperidine-4-carboxylate

• ChemBase ID: 224063
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: c1(c2c(oc(=O)c1)c(cc(c2)C)C)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cc(=O)oc2c1cc(C)cc2C
• InChI: InChI=1S/C20H25NO4/c1-4-24-20(23)15-5-7-21(8-6-15)12-16-11-18(22)25-19-14(3)9-13(2)10-17(16)19/h9-11,15H,4-8,12H2,1-3H3
• InChIKey: PXLADPZTTKTGNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(6,8-dimethyl-2-oxo-2H-chromen-4-yl)methyl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[(6,8-dimethyl-2-oxochromen-4-yl)methyl]piperidine-4-carboxylate

Database IDs

• PubChem SID: 164279973
• PubChem CID: 7198633

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3186954
• LogD (pH = 7.4): 2.8612325
• Log P: 3.113385
• Molar Refractivity: 97.3141 cm^3
• Polarizability: 37.364594 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds