1-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperidine-4-carboxamide

• ChemBase ID: 216189
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)C)C)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C22H24N2O5/c1-11-8-16-19(20-18(11)12(2)10-28-20)13(3)15(22(27)29-16)9-17(25)24-6-4-14(5-7-24)21(23)26/h8,10,14H,4-7,9H2,1-3H3,(H2,23,26)
• InChIKey: NTORYHHBAODIKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetyl)piperidine-4-carboxamide

Database IDs

• PubChem SID: 164272099
• PubChem CID: 8015902

CALCULATED PROPERTIES

• Acid pKa: 14.599125
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6951748
• LogD (pH = 7.4): 1.6951753
• Log P: 1.6951753
• Molar Refractivity: 107.1973 cm^3
• Polarizability: 41.87702 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds