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

• ChemBase ID: 204071
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)N)CC1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C21H26N2O5/c1-2-3-4-15-11-20(25)28-18-12-16(5-6-17(15)18)27-13-19(24)23-9-7-14(8-10-23)21(22)26/h5-6,11-12,14H,2-4,7-10,13H2,1H3,(H2,22,26)
• InChIKey: NJBWOQIJXUXTPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259981
• PubChem CID: 1767689

CALCULATED PROPERTIES

• Acid pKa: 15.6703005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6433494
• LogD (pH = 7.4): 1.6433498
• Log P: 1.6433498
• Molar Refractivity: 104.0011 cm^3
• Polarizability: 40.192684 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds