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

• ChemBase ID: 209403
• Molecular Formular: C32H26BrNO6
• Molecular Mass: 600.45594
• Monoisotopic Mass: 599.09434956
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)N1CCC(C(=O)O)(CC1)c1ccccc1
• Canonical SMILES: Brc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c(c1C)CC(=O)N1CCC(CC1)(C(=O)O)c1ccccc1
• InChI: InChI=1S/C32H26BrNO6/c1-19-23-15-25-26(20-7-9-22(33)10-8-20)18-39-27(25)17-28(23)40-30(36)24(19)16-29(35)34-13-11-32(12-14-34,31(37)38)21-5-3-2-4-6-21/h2-10,15,17-18H,11-14,16H2,1H3,(H,37,38)
• InChIKey: JVTLZBKMNDSPSL-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}-4-phenylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl}-4-phenylpiperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164265313
• PubChem CID: 1786514

CALCULATED PROPERTIES

• Acid pKa: 3.897297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9727664
• LogD (pH = 7.4): 2.3660836
• Log P: 5.5810714
• Molar Refractivity: 152.6477 cm^3
• Polarizability: 60.85452 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds