1-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxamide

• ChemBase ID: 204105
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N1CCC(C(=O)N)CC1)C)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CCC(CC2)C(=O)N)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H24N2O5/c1-11-8-15(18-12(2)13(3)20(25)27-16(18)9-11)26-10-17(23)22-6-4-14(5-7-22)19(21)24/h8-9,14H,4-7,10H2,1-3H3,(H2,21,24)
• InChIKey: SQKIASKKQDTHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetyl}piperidine-4-carboxamide

Database IDs

• PubChem SID: 164260015
• PubChem CID: 1767788

CALCULATED PROPERTIES

• Acid pKa: 15.668975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2186153
• LogD (pH = 7.4): 1.2186157
• Log P: 1.2186157
• Molar Refractivity: 99.5964 cm^3
• Polarizability: 38.28547 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds