1-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 206309
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N1CCC(C(=O)O)CC1)C)C
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H23NO6/c1-11-12(2)20(25)27-18-13(3)16(5-4-15(11)18)26-10-17(22)21-8-6-14(7-9-21)19(23)24/h4-5,14H,6-10H2,1-3H3,(H,23,24)
• InChIKey: LZIXQRTUMIIANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164262219
• PubChem CID: 1807403

CALCULATED PROPERTIES

• Acid pKa: 3.8498995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37154055
• LogD (pH = 7.4): -1.2131956
• Log P: 2.0255582
• Molar Refractivity: 97.7742 cm^3
• Polarizability: 37.61296 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds