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

• ChemBase ID: 204389
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)N1CCC(C(=O)O)CC1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)N1CCC(CC1)C(=O)O)cc(c2)C
• InChI: InChI=1S/C21H25NO6/c1-3-4-15-11-19(24)28-17-10-13(2)9-16(20(15)17)27-12-18(23)22-7-5-14(6-8-22)21(25)26/h9-11,14H,3-8,12H2,1-2H3,(H,25,26)
• InChIKey: UOJYPYWTHKIZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(7-methyl-2-oxo-4-propyl-2H-chromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(7-methyl-2-oxo-4-propylchromen-5-yl)oxy]acetyl}piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164260299
• PubChem CID: 1768583

CALCULATED PROPERTIES

• Acid pKa: 3.8310575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8469402
• LogD (pH = 7.4): -0.7286987
• Log P: 2.5191453
• Molar Refractivity: 102.6191 cm^3
• Polarizability: 39.444843 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds