1-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-2-carboxylic acid

• ChemBase ID: 201753
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N1C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C19H21NO6/c1-11-13-6-5-12(21)10-16(13)26-19(25)14(11)7-8-17(22)20-9-3-2-4-15(20)18(23)24/h5-6,10,15,21H,2-4,7-9H2,1H3,(H,23,24)
• InChIKey: HFAPOHYQUXSMQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid

Database IDs

• PubChem SID: 164257663
• PubChem CID: 5920461

CALCULATED PROPERTIES

• Acid pKa: 3.5443773
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.026952755
• LogD (pH = 7.4): -1.5886863
• Log P: 1.9243501
• Molar Refractivity: 92.6235 cm^3
• Polarizability: 35.786118 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds