1-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-3-carboxylic acid

• ChemBase ID: 217628
• Molecular Formular: C17H17NO6
• Molecular Mass: 331.31998
• Monoisotopic Mass: 331.10558727
• SMILES: N1(C(=O)COc2cc3oc(=O)ccc3cc2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C17H17NO6/c19-15(18-7-1-2-12(9-18)17(21)22)10-23-13-5-3-11-4-6-16(20)24-14(11)8-13/h3-6,8,12H,1-2,7,9-10H2,(H,21,22)
• InChIKey: VUXXHUHCZSFHBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{2-[(2-oxochromen-7-yl)oxy]acetyl}piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 164273538
• PubChem CID: 16407626

CALCULATED PROPERTIES

• Acid pKa: 3.804192
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7250476
• LogD (pH = 7.4): -2.2873533
• Log P: 0.9730993
• Molar Refractivity: 83.9399 cm^3
• Polarizability: 32.19833 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