1-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 206228
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N1CCC(C(=O)O)CC1)C)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CCC(CC2)C(=O)O)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H23NO6/c1-11-8-15(18-12(2)13(3)20(25)27-16(18)9-11)26-10-17(22)21-6-4-14(5-7-21)19(23)24/h8-9,14H,4-7,10H2,1-3H3,(H,23,24)
• InChIKey: CPNFMHOQYNWLQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164262138
• PubChem CID: 1807184

CALCULATED PROPERTIES

• Acid pKa: 3.8305314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35284537
• LogD (pH = 7.4): -1.2225364
• Log P: 2.0255582
• Molar Refractivity: 97.7742 cm^3
• Polarizability: 37.613026 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