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

• ChemBase ID: 204162
• Molecular Formular: C19H22N2O5
• Molecular Mass: 358.38838
• Monoisotopic Mass: 358.15287181
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1CCC(C(=O)N)CC1)C)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CCC(CC2)C(=O)N)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H22N2O5/c1-11-7-14(18-12(2)9-17(23)26-15(18)8-11)25-10-16(22)21-5-3-13(4-6-21)19(20)24/h7-9,13H,3-6,10H2,1-2H3,(H2,20,24)
• InChIKey: FXEKRKUZKLMXEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260072
• PubChem CID: 1767976

CALCULATED PROPERTIES

• Acid pKa: 15.670199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82306486
• LogD (pH = 7.4): 0.8230652
• Log P: 0.8230652
• Molar Refractivity: 95.2393 cm^3
• Polarizability: 36.45254 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