1-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 204169
• Molecular Formular: C25H24ClNO6
• Molecular Mass: 469.91416
• Monoisotopic Mass: 469.12921517
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)OC)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: COc1cc2oc(=O)c(c(c2cc1Cl)C)CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C25H24ClNO6/c1-15-17-12-19(26)21(32-2)14-20(17)33-23(29)18(15)13-22(28)27-10-8-25(9-11-27,24(30)31)16-6-4-3-5-7-16/h3-7,12,14H,8-11,13H2,1-2H3,(H,30,31)
• InChIKey: UZSVMJXKWMMGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(6-chloro-7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164260079
• PubChem CID: 1768004

CALCULATED PROPERTIES

• Acid pKa: 3.9126155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8588017
• LogD (pH = 7.4): 0.24531354
• Log P: 3.4523435
• Molar Refractivity: 122.3156 cm^3
• Polarizability: 47.313725 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds