1-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 219116
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)C)C)CC(=O)N1CC(C(=O)O)CCC1
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-11-7-15(26-3)18-12(2)14(20(25)27-16(18)8-11)9-17(22)21-6-4-5-13(10-21)19(23)24/h7-8,13H,4-6,9-10H2,1-3H3,(H,23,24)
• InChIKey: HCXYZDNJEHTXHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275026
• PubChem CID: 16409033

CALCULATED PROPERTIES

• Acid pKa: 3.8038313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1293095
• LogD (pH = 7.4): -1.4328117
• Log P: 1.8278093
• Molar Refractivity: 97.802 cm^3
• Polarizability: 37.613453 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