1-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 204697
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N1CCC(C(=O)O)CC1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C25H25NO6/c1-16-20-8-7-19(31-15-23(27)26-11-9-18(10-12-26)24(28)29)14-22(20)32-25(30)21(16)13-17-5-3-2-4-6-17/h2-8,14,18H,9-13,15H2,1H3,(H,28,29)
• InChIKey: LPBWCURTDGRRTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy]acetyl}piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164260607
• PubChem CID: 1769436

CALCULATED PROPERTIES

• Acid pKa: 3.8309314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4181827
• LogD (pH = 7.4): -0.15739448
• Log P: 3.0905097
• Molar Refractivity: 117.429 cm^3
• Polarizability: 45.39529 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds