1-{2-[3-(4-bromophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 208166
• Molecular Formular: C26H22BrNO6
• Molecular Mass: 524.35998
• Monoisotopic Mass: 523.06304943
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br
• InChI: InChI=1S/C26H22BrNO6/c1-14-18-10-20-21(15-2-4-17(27)5-3-15)13-33-22(20)12-23(18)34-26(32)19(14)11-24(29)28-8-6-16(7-9-28)25(30)31/h2-5,10,12-13,16H,6-9,11H2,1H3,(H,30,31)
• InChIKey: SDHNSBUTZCFKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(4-bromophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl}piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164264076
• PubChem CID: 1782902

CALCULATED PROPERTIES

• Acid pKa: 3.8304594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.218466
• LogD (pH = 7.4): 0.64312184
• Log P: 3.8912532
• Molar Refractivity: 128.0517 cm^3
• Polarizability: 51.308636 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds