1-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperidine-3-carboxylic acid

• ChemBase ID: 217655
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c1(c(c2c(oc1=O)cc(cc2OCC(=C)C)C)C)CC(=O)N1C[C@H](C(=O)O)CCC1
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCC[C@H](C1)C(=O)O
• InChI: InChI=1S/C23H27NO6/c1-13(2)12-29-18-8-14(3)9-19-21(18)15(4)17(23(28)30-19)10-20(25)24-7-5-6-16(11-24)22(26)27/h8-9,16H,1,5-7,10-12H2,2-4H3,(H,26,27)
• InChIKey: VWUBSDVQWCDWIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}acetyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetyl)piperidine-3-carboxylic acid

Database IDs

• PubChem SID: 164273565
• PubChem CID: 16407654

CALCULATED PROPERTIES

• Acid pKa: 3.8022363
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.10238
• LogD (pH = 7.4): -0.45893592
• Log P: 2.8024204
• Molar Refractivity: 111.2467 cm^3
• Polarizability: 42.86548 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