1-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 209656
• Molecular Formular: C18H19NO6
• Molecular Mass: 345.34656
• Monoisotopic Mass: 345.12123733
• SMILES: c12c(c(cc(=O)o1)CC(=O)N1CCC(C(=O)O)CC1)ccc(c2C)O
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C18H19NO6/c1-10-14(20)3-2-13-12(9-16(22)25-17(10)13)8-15(21)19-6-4-11(5-7-19)18(23)24/h2-3,9,11,20H,4-8H2,1H3,(H,23,24)
• InChIKey: YMSKIMHQLFLCCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(7-hydroxy-8-methyl-2-oxo-2H-chromen-4-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(7-hydroxy-8-methyl-2-oxochromen-4-yl)acetyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164265566
• PubChem CID: 5417224

CALCULATED PROPERTIES

• Acid pKa: 4.074341
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30861396
• LogD (pH = 7.4): -2.046919
• Log P: 1.1304574
• Molar Refractivity: 89.1166 cm^3
• Polarizability: 33.885525 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds