1-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 199484
• Molecular Formular: C20H23NO6
• Molecular Mass: 373.39972
• Monoisotopic Mass: 373.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C20H23NO6/c1-11-14-3-5-16(22)12(2)18(14)27-20(26)15(11)4-6-17(23)21-9-7-13(8-10-21)19(24)25/h3,5,13,22H,4,6-10H2,1-2H3,(H,24,25)
• InChIKey: YWEJLBIIFWLGOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164255394
• PubChem CID: 6053022

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.0249434
• Log P: 1.9705765
• Molar Refractivity: 98.0747 cm^3
• Polarizability: 37.544544 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.338047
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.78076446

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds