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

• ChemBase ID: 206071
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)C)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C20H23NO6/c1-11-8-15(26-3)18-12(2)14(20(25)27-16(18)9-11)10-17(22)21-6-4-13(5-7-21)19(23)24/h8-9,13H,4-7,10H2,1-3H3,(H,23,24)
• InChIKey: UDKKVSLUFPGWEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261981
• PubChem CID: 1806665

CALCULATED PROPERTIES

• Acid pKa: 3.8260195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0051716967
• LogD (pH = 7.4): -1.5783402
• Log P: 1.671902
• Molar Refractivity: 97.956 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