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

• ChemBase ID: 206648
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1CCC(C(=O)O)CC1)C)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CCC(CC2)C(=O)O)c2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C19H21NO6/c1-11-7-14(18-12(2)9-17(22)26-15(18)8-11)25-10-16(21)20-5-3-13(4-6-20)19(23)24/h7-9,13H,3-6,10H2,1-2H3,(H,23,24)
• InChIKey: GROJVGYPODRKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262558
• PubChem CID: 1776228

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.041365743
• LogD (pH = 7.4): -1.617425
• Log P: 1.6300079
• Molar Refractivity: 93.4171 cm^3
• Polarizability: 35.78286 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.8319187

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds