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

• ChemBase ID: 206595
• Molecular Formular: C24H22ClNO6
• Molecular Mass: 455.88758
• Monoisotopic Mass: 455.11356511
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)c1ccccc1)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C24H22ClNO6/c1-14-16-11-18(25)19(27)13-20(16)32-22(29)17(14)12-21(28)26-9-7-24(8-10-26,23(30)31)15-5-3-2-4-6-15/h2-6,11,13,27H,7-10,12H2,1H3,(H,30,31)
• InChIKey: NCXDXJNLPMDYGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262505
• PubChem CID: 5776202

CALCULATED PROPERTIES

• Acid pKa: 3.911177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6373847
• LogD (pH = 7.4): -1.0671109
• Log P: 3.3064494
• Molar Refractivity: 117.8333 cm^3
• Polarizability: 45.411507 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds