1-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 205851
• Molecular Formular: C26H27NO7
• Molecular Mass: 465.49508
• Monoisotopic Mass: 465.17875221
• SMILES: c1(c(c2c(oc1=O)cc(cc2OC)OC)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: COc1cc(OC)cc2c1c(C)c(c(=O)o2)CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C26H27NO7/c1-16-19(24(29)34-21-14-18(32-2)13-20(33-3)23(16)21)15-22(28)27-11-9-26(10-12-27,25(30)31)17-7-5-4-6-8-17/h4-8,13-14H,9-12,15H2,1-3H3,(H,30,31)
• InChIKey: KVDNAMYZPVDNQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164261761
• PubChem CID: 1775130

CALCULATED PROPERTIES

• Acid pKa: 3.896005
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0810772
• LogD (pH = 7.4): -0.5250253
• Log P: 2.6906276
• Molar Refractivity: 123.974 cm^3
• Polarizability: 47.9321 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds