1-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 205276
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1C)oc(=O)cc2C
• InChI: InChI=1S/C19H21NO6/c1-11-9-17(22)26-18-12(2)15(4-3-14(11)18)25-10-16(21)20-7-5-13(6-8-20)19(23)24/h3-4,9,13H,5-8,10H2,1-2H3,(H,23,24)
• InChIKey: SOWJLROCUXZHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164261186
• PubChem CID: 1772539

CALCULATED PROPERTIES

• Acid pKa: 3.8511121
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0228396
• LogD (pH = 7.4): -1.608154
• Log P: 1.6300079
• Molar Refractivity: 93.4171 cm^3
• Polarizability: 35.782803 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