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

• ChemBase ID: 216645
• Molecular Formular: C29H31NO6
• Molecular Mass: 489.55954
• Monoisotopic Mass: 489.21513772
• SMILES: c1(c(c2c(oc1=O)cc(cc2OCC(=C)C)C)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C29H31NO6/c1-18(2)17-35-23-14-19(3)15-24-26(23)20(4)22(27(32)36-24)16-25(31)30-12-10-29(11-13-30,28(33)34)21-8-6-5-7-9-21/h5-9,14-15H,1,10-13,16-17H2,2-4H3,(H,33,34)
• InChIKey: RVWQXQUGJJVBET-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)-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-{4,7-dimethyl-5-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}acetyl)-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164272555
• PubChem CID: 16406904

CALCULATED PROPERTIES

• Acid pKa: 3.89312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.724
• LogD (pH = 7.4): 1.119197
• Log P: 4.3363314
• Molar Refractivity: 135.9967 cm^3
• Polarizability: 52.42759 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds