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

• ChemBase ID: 184498
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N1CCC(C(=O)O)CC1)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H19NO6/c1-11-8-17(21)25-15-9-13(2-3-14(11)15)24-10-16(20)19-6-4-12(5-7-19)18(22)23/h2-3,8-9,12H,4-7,10H2,1H3,(H,22,23)
• InChIKey: GOPSVCSJGVOSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240408
• PubChem CID: 928692

CALCULATED PROPERTIES

• Acid pKa: 3.832572
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5541566
• LogD (pH = 7.4): -2.1305344
• Log P: 1.1165864
• Molar Refractivity: 88.3759 cm^3
• Polarizability: 34.02521 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds