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

• ChemBase ID: 206768
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1CCC(C(=O)N)CC1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N1CCC(CC1)C(=O)N)cc(c2)C
• InChI: InChI=1S/C21H26N2O5/c1-3-4-15-11-19(25)28-17-10-13(2)9-16(20(15)17)27-12-18(24)23-7-5-14(6-8-23)21(22)26/h9-11,14H,3-8,12H2,1-2H3,(H2,22,26)
• InChIKey: XPFXBPDMMJFGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxamide
• IUPAC Traditional name: 1-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetyl}piperidine-4-carboxamide

Database IDs

• PubChem SID: 164262678
• PubChem CID: 1777150

CALCULATED PROPERTIES

• Acid pKa: 15.669439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7122022
• LogD (pH = 7.4): 1.7122025
• Log P: 1.7122025
• Molar Refractivity: 104.4413 cm^3
• Polarizability: 40.119835 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds