1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid

• ChemBase ID: 199974
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C27H29NO6/c1-17-20-9-11-22(33-3)18(2)24(20)34-25(30)21(17)10-12-23(29)28-15-13-27(14-16-28,26(31)32)19-7-5-4-6-8-19/h4-9,11H,10,12-16H2,1-3H3,(H,31,32)
• InChIKey: BRFVONMOPIHFGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164255884
• PubChem CID: 1804565

CALCULATED PROPERTIES

• Acid pKa: 4.295644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5776353
• LogD (pH = 7.4): 0.8401048
• Log P: 3.8062887
• Molar Refractivity: 127.153 cm^3
• Polarizability: 48.994946 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