1-[2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxamide

• ChemBase ID: 216685
• Molecular Formular: C25H32N2O6
• Molecular Mass: 456.53138
• Monoisotopic Mass: 456.22603675
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N1CCC(CC1)C(=O)N)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H32N2O6/c1-4-5-16-12-21(29)32-23-17-6-9-25(2,3)33-18(17)13-19(22(16)23)31-14-20(28)27-10-7-15(8-11-27)24(26)30/h12-13,15H,4-11,14H2,1-3H3,(H2,26,30)
• InChIKey: WFSUXSDHHYLHEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[2-({8,8-dimethyl-2-oxo-4-propyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]piperidine-4-carboxamide

Database IDs

• PubChem SID: 164272595
• PubChem CID: 16406929

CALCULATED PROPERTIES

• Acid pKa: 15.628563
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2227185
• LogD (pH = 7.4): 2.2227187
• Log P: 2.2227187
• Molar Refractivity: 122.8309 cm^3
• Polarizability: 47.44301 Å^3
• Polar Surface Area: 108.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds