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

• ChemBase ID: 117660
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: c1(c(=O)oc2c(c1)cccc2)CN1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1cc2ccccc2oc1=O
• InChI: InChI=1S/C16H17NO4/c18-15(19)11-5-7-17(8-6-11)10-13-9-12-3-1-2-4-14(12)21-16(13)20/h1-4,9,11H,5-8,10H2,(H,18,19)
• InChIKey: NVSYNXZDLSTUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653251
• PubChem SID: 162089467
• PubChem CID: 45496656

CALCULATED PROPERTIES

• Acid pKa: 3.4415205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0492697
• LogD (pH = 7.4): -1.0901514
• Log P: -1.0484228
• Molar Refractivity: 77.7891 cm^3
• Polarizability: 29.913836 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.952

Product Information

• Purity: 95+%